February 16, 2025

Bisphenol A in Selected South African Water Sources: A Critical Review
Oladipo T. Ologundudu *- ,
Titus A. M. Msagati - ,
Oluseun E. Popoola - , and
Joshua N. Edokpayi
This publication is Open Access under the license indicated. Learn More
Bisphenol A (BPA) is a pollutant that has gained the attention of scientists globally because of its ubiquity in environmental matrices as well as its toxicity in the environment. It is listed as a priority pollutant in South Africa, capable of health risk impacts, which, according to the European Union, should not exceed 2.5 μg/L in water. In South Africa, historical data on its environmental occurrence is sparingly available, although research on BPA and other endocrine disruptors is currently gaining momentum. Surface, ground, and wastewater constitute the major proportion of the water sources that are prone to contamination by emerging pollutants such as BPA. In order to gain a holistic perspective of this chemical, a detailed review was carried out using over five hundred peer-reviewed articles that investigated the occurrence of BPA in South African aquatic systems. This study shows that Gauteng and Western Cape are the Provinces with the highest reported number of BPA occurrences in water. The data also shows that surface water constitutes 41% of all BPA articles while matrices like ponds and lagoons have no recorded studies. Its presence was attributed to anthropogenic activities such as the generation of domestic, agricultural, and industrial waste. Local application of removal techniques such as adsorption and photocatalysis on laboratory and field samples has shown good prospects (especially photocatalysis) in mitigating current challenges related to the occurrence of BPA. However, there is room for more innovative initiatives. Although there is a ban on the use of BPA for making baby bottles, additional regulations can be put in place regarding the use of BPA in making plastics or other packaging materials from which BPA can leach.

Onboard Large-Scale Isolation and Characterization of Three Reference DOM Materials from Siberian Arctic Shelf Marine Water
Anna N. Khreptugova *- ,
Andrey I. Konstantinov - ,
Tatiana A. Mikhnevich - ,
Felipe Matsubara - ,
Örjan Gustafsson *- ,
Igor P. Semiletov - , and
Irina V. Perminova
This publication is Open Access under the license indicated. Learn More
The Siberian Arctic Shelf is undergoing major climate change in the Northern Hemisphere, heavily impacted by a massive release of dissolved organic matter (DOM) due to degradation of permafrost as a consequence of global warming. This work is devoted to the isolation of large quantities of DOM from the Kara Sea, the Laptev Sea, and the East Siberian Sea, located from west to east along the Siberian Arctic Shelf. The goal was to isolate Arctic marine water reference DOM materials, addressing the gap in the set of available reference DOM materials. Large volumes of marine water (500–700 L) were collected from the three target seas and processed using a large-scale solid-phase extraction (SPE) setup aboard the research vessel “Academic Mstislav Keldysh” to establish a detailed molecular characterization of current Arctic DOM. The DOM was extracted using Bondesil PPL bulk sorbent at loading ratios ranging from 1:50 to 1:30 (on a DOC basis). The yield of DOM was 2 g from the Laptev Sea, 1.4 g from the Kara Sea, and 1.0 g from the East Siberian Sea. Detailed molecular characterization of the SPE DOM samples was conducted using elemental analysis, 13C and1H NMR spectroscopy, FT-ICR mass spectrometry, and optical spectroscopy. All methods revealed that the DOM fromthe Kara Sea in West Siberia had a more oxidized and aromatic character compared to the DOM from the Laptev Sea and East Siberian Sea located on the East Siberian coast. The two latter DOM samples were less oxidized and richer in aliphatic structures. The Kara Sea sample was dominated by oxidized hydrolyzable tannins, while the Laptev Sea and East Siberian Sea samples were enriched with lignins and terpenoids. Fluorescence spectroscopy revealed a blue-shift in the DOM spectra from west to east, which may be linked to a decrease in humic-like fluorescence. Comparison with established terrestrial reference materials, such as Suwannee River fulvic acid and Suwannee River natural organic matter, demonstrates that the three Arctic DOM isolates provide a distinctive and valuable reference for studying marine DOM biogeochemistry.

Tectonic Characteristics of the Juyanhai Depression in the Yingen-Ejinaqi Basin, Inner Mongolia, China, Based on Gravity, Electrical, and Seismic Data
Haihong Xu - ,
Junlin Zhou - ,
Xiaofeng Han - ,
Yuhong Li - ,
Jianshe Wei *- ,
Bo Song - ,
Jizhong Shi - ,
Wei Xu - ,
Chunguan Zhang - ,
Baowen Wang - , and
Fei Zhao
This publication is Open Access under the license indicated. Learn More
To determine the tectonic characteristics of the Juyanhai Depression in the west of the Yingen-Ejinaqi Basin, gravity data in the study area were processed and analyzed on the basis of the collection of existing geophysical data. Then, fault systems in the Juyanhai Depression were comprehensively presumed and explained mainly using processed gravity data in conjunction with the electrical and seismic data. Existing tectonic units in the depression were divided and studied afterward. There are mainly three groups of faults in the Juyanhai Depression, namely, the NE (or NNE)-, NW (or NWW)-, and nearly EW-trending ones. Faults not only control the thickness difference of sedimentary strata on both sides but also play an important role in controlling the formation of local structures and hydrocarbon accumulation. The Juyanhai Depression can be categorized into 13 primary structures, including six arches and seven sags. The sags and arches are independent, separated, and distributed in rows along the NE (or NNE) trend on the whole. According to structural patterns, sags can be classified into single-fault and double-fault ones. The characteristics of single-fault sags are that their formation is controlled by the main controlling normal faults of boundaries, manifested as half-graben fault depressions. The characteristics of double-fault sags are that their formation is controlled by the normal faults on both sides, while the fault distance of the sag-controlling faults differs on both sides. The research region has good prospects for a variety of resources, including oil and gas, shale oil and gas, coal, and uranium, and the distribution of these resources is closely related to the range of tectonic units. Therein, oil–gas exploration should mainly focus on sags. In the shallow part of the sags, fault-anticlines, fault blocks, fault-screened traps, and lithologic oil–gas reservoirs in the slopes should be the main targets of exploration. In the deep part of the sags, the bedrock buried hill reservoirs and the igneous rock lateral-screened oil–gas reservoirs formed by igneous intrusions are favorable exploration targets.

Chaihu Shugan San Exerts Antidepressant Effects by Regulating Glucocorticoid Metabolism in CUMS Rats and Network Pharmacology Provides Complementary Mechanistic Insights
Yusen Xu - ,
Xuemei Han - ,
Ying Zhu - ,
Bin Deng - ,
Linjie Li - ,
Yujing Du - ,
Yanjie Qin - ,
Yongning Lv *- , and
Xuejia Zhai *
This publication is Open Access under the license indicated. Learn More
Traditional Chinese medicine Chaihu Shugan San (CSGS) is a classic Chinese herb prescription for improving depression, but its specific molecular mechanism has not been fully clarified. This study integrates network pharmacology and experimental validation to investigate CSGS’s antidepressant effects, focusing on its impact on GC metabolism and related pathways. In this research, the antidepressant mechanism of CSGS in relation to the depression model induced by chronic unpredictable mild stress will be discussed. High-performance liquid tandem mass spectrometry was applied for the verification of the grown metabolites’ economic vitality in rat plasma and the prefrontal cortex. The revelation of behavioral test results showed that the administration of CSGS improved depression symptoms significantly at the end of the administration period, which was 8 weeks. Network pharmacology was used to assist in verifying and improving the mechanism by which the active ingredients of CSGS affect the glucocorticoid metabolic pathway to exert antidepressant effects. CSGS significantly improved glucocorticoid (GC) metabolism by reducing corticosterone (CORT) levels and increasing dehydrocorticosterone (11-DHCORT) and the 11-DHCORT/CORT ratio in plasma and PFC. It regulated GC metabolism in the liver and PFC by downregulating GC synthase (11β-HSD1) and upregulating GC metabolic enzymes (11β-HSD2). Additionally, CSGS restored GC signaling by upregulating GR and HSP-90α, downregulating FKBP51 and HSP-70, and alleviating inflammation by inhibiting NF-κB P65 and HAT expression. These effects, particularly in the liver and PFC, were stronger than those with fluoxetine. Network pharmacology revealed that CSGS targets multiple pathways including PI3K-Akt, FoxO, HIF-1, and mTOR. These results indicate that CSGS can improve the depressive state of rats by regulating glucocorticoid metabolism and other related pathways as well as downstream signaling proteins.

Biodiesel Production Using K–Sr/CaO and CaO Catalysts Derived from Eggshells by Canola Oil Transesterification
Jesús Andrés Tavizón-Pozos - ,
Humberto Cervantes-Cuevas - ,
Germán Gustavo Garcia-Camacho - ,
Gerardo Chavez-Esquivel *- , and
Dwight Roberto Acosta-Najarro
This publication is Open Access under the license indicated. Learn More
Eggshell calcination at 900 °C was used to produce CaO, which was afterward impregnated with K and Sr using KNO3 and SrCl2·6H2O precursors, diluted in methanol, to improve basicity, stability, and catalytic activity. The CaO doping with K–Sr affected the final catalyst’s textural properties, alkalinity, and basic strength due to the K+ and Sr2+ size and incorporation into the CaO lattice. SEM images with elemental mapping showed a uniform K+ and Sr2+ distribution for the K–Sr/CaO catalyst. However, carbonization modified the basic strength and the number of catalytic sites. The fresh K–Sr/CaO and CaO catalysts presented 92.5% and 46% biodiesel yields, respectively. In the third reaction cycle, the biodiesel yield dropped to approximately 72% and 21%, respectively. In this sense, the method of doping CaO with K and Sr increased the basic strength and number of basic sites for the K–Sr/CaO catalyst, providing higher resistance to leaching compared to the CaO catalyst. Finally, the enhanced conditions were 7.0 wt % catalyst loading, a 12.5:1 methanol/oil molar ratio, 70 °C, and a 1 h reaction time.

Overlap of Formalin-Fixed Paraffin-Embedded and Fresh-Frozen Matched Tissues for Proteomics and Phosphoproteomics
Erin M. Humphries - ,
Peter G. Hains *- , and
Phillip J. Robinson *
This publication is Open Access under the license indicated. Learn More
Many liquid chromatography–mass spectrometry (LC–MS) studies have compared formalin-fixed paraffin-embedded (FFPE) tissues with matched fresh-frozen (FF) tissues to examine the effect of preservation techniques on the proteome; however, few studies have included the phosphoproteome. A high degree of overlap and correlation between the two preservation techniques would demonstrate the importance of FFPE tissues as a valuable biomedical resource. Our aim was to quantitatively compare the proteome and phosphoproteome of matched FFPE and FF tissues using data-independent acquisition LC–MS. Four organs from three rats were cut in half to produce matched FFPE and FF tissue pairs. Excellent overlaps of 85–97% for the proteome and 82–98% for the phosphoproteome were observed, depending on the organ type, between the two preservation techniques. Most of the unique identifications were found in FF with less than 0.3% being unique to FFPE tissues. Strong agreement between FFPE and FF matched tissue pairs was observed with Pearson correlation coefficients of 0.93–0.97 and 0.79–0.87 for the proteome and phosphoproteome, respectively. Digestion efficiency was slightly higher in FFPE (92–94%) than in FF tissues (86–89%), and a search of a data subset for formaldehyde induced chemical modifications revealed that only 0.05% of precursors were unique to FFPE tissues. This suggests that with quality sample preparation methods it is not necessary to include formaldehyde induced chemical modifications when analyzing FFPE tissues. We attribute the lower number of identifications in FFPE tissues to inaccurate peptide quantitation, which resulted in a lower MS peptide load and tryptic peptide enrichment load. Our results demonstrate that both proteomic and phosphoproteomic analyses of FFPE and FF tissues are highly comparable and highlight the suitability of FFPE tissues for both proteomic and phosphoproteomic analysis.

Extraction of Tungsten from Tungsten Fine Mud by Caustic Soda Autoclaving
Tian Xie - ,
Ting Pu - ,
Yinliang Liu - ,
Minghui Zhang - ,
Xin Lei - ,
Haodong Hu - , and
Zanhong Chen *
This publication is Open Access under the license indicated. Learn More
Tungsten fine mud is a type of tailings containing minerals such as quartz and potassium feldspar as well as a small amount of tungsten. In this article, tungsten fine mud was decomposed by caustic soda autoclaving. The results showed that at a temperature of 160 °C, caustic soda concentration of 100 g/L, treatment time of 2 h, liquid/solid ratio of 2.5:1 mL/g, and rotation rate of 400 rpm, the residue contained 0.28% WO3, and the leaching efficiency of WO3 was 94.97%. The optimal caustic leaching residue was subjected to SEM–EDS analysis, and the tungsten is mainly present as CaWO4 and FeWO4, is distributed in silicate particles, and is difficult to leach. Then, the effect of the number of cycles of autoclaving on tungsten leaching from tungsten fine mud was studied. The caustic concentration of the caustic leaching solution was always maintained at 100 g/L. After 12 cycles, the WO3 concentration in the caustic leaching solution increased from 15.88 to 120.15 g/L. The leaching efficiency of WO3 remained at 91% during the cycling process, and the caustic mass consumption in a single cycle was approximately 22%.

Numerical Modeling of Multiphysics Constitutive Relations Governing Water Migration into Variably Saturated Sorptive Shale
Kaifu Mi - ,
Yingying Xu *- ,
Yu Lei - ,
Juncheng Wang - ,
Pengyu Shen - , and
Xueming Zhang
This publication is Open Access under the license indicated. Learn More
The water invasion within shales easily causes damage to the hydrocarbon flow. However, the water imbibition mechanisms are still unclear, and the mathematical connection between stress-dependent permeability and water imbibition was rarely known. As a result, in this paper, a numerical simulation model coupled with water imbibition, shale deformation, and shale permeability alteration was established to analyze how water imbibition lead to an alteration in geomechanical properties and shale gas permeability. The results showed that the proposed model was validated with the high pressure imbibition experimental data of shale samples. Moreover, more comprehensive water imbibition mechanisms included in the model can improve the prediction accuracy for the water imbibition process. Furthermore, the water imbibition distance was demonstrated to be a power function of water imbibition duration and clay mineral content, an exponential expression of initial matrix permeability, and a positively linear equation of the injection pressure difference. Last but not least, the elastic modulus after hydration is negatively related to matrix permeability, clay mineral content, and injection pressure difference. These bigger control factors will result in clay swelling and cementation weakening during the water imbibition, finally enhancing stress sensitivity and decreasing permeability. Finally, the cores with a high clay mineral content and injection pressure difference are likely to enhance stress sensitivity, obeying the positive power function and linear function, respectively. The findings can provide a scientific basis to study the water-sensitive damage to flow capacity and stress sensitivity for unconventional formations in a water environment.

Ergothioneine Stimulates Ca2+-Mediated Brain-Derived Neurotrophic Factor Expression in NE-4C Nerve Cells
Caiyue Shi - ,
Sumire Asaba - ,
Saya Nakamura - , and
Toshiro Matsui *
This publication is Open Access under the license indicated. Learn More
Ergothioneine (EGT), a naturally occurring histidine derivative, has been reported to modulate neurodegenerative diseases; however, the underlying mechanism remains unclear. This study aimed to investigate the brain-beneficial role of the natural amino acid EGT in NE-4C nerve cells. In the nerve cells, EGT treatment of >10 μM for 48 h significantly increased the expression of brain-derived neurotrophic factor (BDNF), as well as the phosphorylation of cAMP response element-binding protein (CREB), whereas no change was observed in acetylcholine receptor expression. Additionally, EGT induced an increase in intracellular Ca2+ levels via stimulation of the inositol 1,4,5-triphosphate receptor (IP3R) in the endoplasmic reticulum; this increase was abrogated by the inhibition of organic cation transporter 1 (OCTN1). Structure–activity relationship analysis revealed the importance of the trimethylammonium group in EGT for intracellular events. In conclusion, EGT incorporated into cells via the OCTN1 route may act as a nerve transmission stimulator via IP3R-mediated Ca2+-CREB/BDNF activation.

Crystalline Liquiritigenin and Liquiritin: Structural Characterization, Molecular Docking Studies, and Anti-Amyloid-β Evaluation in Caenorhabditis elegans
Ruo-Yi Wang - ,
Jin-Shuang Huang - ,
Wen-Wu Tan - ,
Rumei Lu *- , and
Tao Yang *
This publication is Open Access under the license indicated. Learn More
Two new crystalline compounds, named [LG·H2O]n (1; LG = liquiritigenin) and [LQ·C2H5OH·H2O]n (2; LQ = liquiritin), have been synthesized and structurally characterized by single-crystal and powder X-ray diffraction, thermogravimetric analyses (TGA), nuclear magnetic resonance (NMR), high-resolution mass spectrometry (HR-MS), and infrared spectra (IR). 1 and 2 crystallize in space groups Pna21 and P212121, respectively. In the structure of 1, liquiritigenin and water molecules are connected by hydrogen bonds for the construction of a novel 3,5-connected network topology with a point symbol of (63)(67·83), in which each liquiritigenin and water molecule acts as a 5-connected and 3-connected node, respectively. Both 1 and 2 reduce amyloid-β-induced toxicity in Caenorhabditis elegans (CL4176 strain) by improving the expression level of SOD. Gene expression studies by RT-qPCR indicate upregulation of skn-1 and sod-3 expression while downregulation of daf-16 and hsf-1 expression in C. elegans. Molecular docking studies indicate that LG and LQ combine well with vascular endothelial growth factor A (VEGFA), with free binding energies calculated to be −6.7 and −7.9 kcal·mol–1, respectively. Moreover, the anti-amyloid-β ability of crystalline and amorphous LG or LQ has been studied.
February 15, 2025

Nonadiabatic Coupling Dictates the Site-Specific Excited-State Decay Pathways of Fluorophenols
Jayshree Sadhukhan *- ,
Moitrayee Mukherjee - ,
Piyali Chatterjee - , and
Anwesha Datta
This publication is Open Access under the license indicated. Learn More
In this paper, a combined photophysical and electronic structure theory study demonstrating a remarkable site-specific fluorine substitution effect on the excited-state dynamics of monofluorophenols has been presented. The S1 ← S0 electronic origin band of phenol is shifted to a longer wavelength for para substitution, but to shorter wavelengths for ortho and meta substitutions. The observed sequence of excitation wavelengths of 2-fluorophenol (2FP) < 3-fluorophenol (3FP) < phenol < 4-fluorophenol (4FP) is consistent with the transition energies predicted by TDDFT/CAMB3LYP/6-311++G(d,p) and CASSCF(8,8)/Dunning cc-pVDZ theoretical methods. The most notable contrast of excited-state dynamics is revealed in the different features of the fluorescence spectra; the fluorescence yield of 4FP is almost 6 times larger compared to that of 3FP and the spectral bandwidth of 2FP is nearly 1.5 times larger than that of 4FP. Electronic structure calculation predicts a low-energy S1/S0 conical intersection (CI) near the 1ππ* minimum with respect to the prefulvenic vibronic mode of the aromatic ring, and the energetic location of this CI is altered with the substitution site of the fluorine atom. The predicted energy barrier to this prefulvenic CI is smallest for 3FP but largest for 4FP, leading to a facilitated nonradiative electronic relaxation of the former (3FP), and emission occurs with a much diminished fluorescence intensity.
February 14, 2025

Chiroptical Signature and Absolute Configuration of Tröger’s Base-Based Triangular Macrocycles
Luis Palomo - ,
Carlos M. Cruz - ,
Araceli G. Campaña - ,
Bo Jiang - ,
Jishan Wu - ,
Juan Casado *- , and
Francisco J. Ramírez *
This publication is Open Access under the license indicated. Learn More
Chiral macrocycles are an attractive subject in supramolecular chemistry because of their proven relevance in appealing applications such as asymmetric catalysis, selective absorption, or chiral recognition. Taking into account the strong topological nature of these topics, the determination of the exact 3D structure of a chiral macrocycle becomes critical to developing all of its potential usages. In this paper, we have addressed the absolute configuration determination of a Tröger’s base-based triangular macrocycle, 3MC, by means of vibrational and electronic chiroptical spectroscopy with the support of DFT quantum chemistry calculations. The molecular orbital topologies, together with a dipole moment vector analysis of the electronic transitions, showed the connection between the ground and the first electronic states by means of the vibrational modes that describe the quinoidization of the side biphenyl groups. DFT ab initio methods were employed to calculate the ROA spectra of the enantiomeric pair (+)-(S,R,R)-3MC and (−)-(R,S,S)-3MC. The agreement with the recorded spectra, together with the good fitting between the experimental and theoretical Circular Intensity Difference spectra, led us to unambiguously assess the AC of this macrocycle in solution.

Synthesis Method and High Salt Concentration Can Affect Electrodeformation of GUVs under Strong Pulsed DC Fields
Mohammad Maoyafikuddin - ,
Shrikrishna V Kulkarni - , and
Rochish M. Thaokar *
This publication is Open Access under the license indicated. Learn More
The study focuses on two important issues in the electrodeformation of giant unilamellar vesicles (GUVs) as biomimic objects, with regard to their electroporation. The results are presented with respect to the ratio of the conductivities of the inner and outer fluids of the GUV, (β = Λen/Λsus), and the concentration of salt in the enclosed medium (Cen). In this work, low and high salt concentration regimes are referred to as Cen ≤ 0.3 mM and Cen ≥ 25 mM respectively. First, responses of GUVs under strong pulsed DC fields are observed to be sensitive to the synthesis methods (electroporation or gel-assisted method) for both β = 1 and β < 1 in the low salt concentration regime. This might be caused by a higher initial membrane tension (in the case of electroformed GUVs) or possibly a greater membrane edge tension (in the case of GUVs prepared by the gel-assisted method). Second, the effect of salt concentration on the electrohydrodynamic behavior of GUVs under strong pulsed DC fields indicates that the extent of poration and pore growth and, correspondingly, the shape deformation can be qualitatively different at different salt concentrations. This suggests the possibility of higher edge tension in GUVs as well as faster “electrical shorting” of the membrane due to the abundance of ions and thereby lower pore growth in high-salt GUVs. The study shows that the extrapolation of results obtained in GUV electroporation to biological cells should be done with caution.

3D-Printed Functionally Graded PCL-HA Scaffolds with Multi-Scale Porosity
Hatice Kubra Bilgili - ,
Mehmet Serhat Aydin - ,
Mervenaz Sahin - ,
Sevilay Burcu Sahin - ,
Sibel Cetinel - , and
Gullu Kiziltas *
This publication is Open Access under the license indicated. Learn More
Functionally graded scaffolds (FGSs) designed for bone tissue regeneration exhibit three-dimensional (3D) constructs with spatially varying pores, mirroring the natural bone structure, aiming to offer temporary support and a conducive environment for cells during tissue regeneration in defect sites. While existing research on FGSs has primarily focused on altering pore architecture and tuning biomechanical properties for improved tissue regeneration, limited exploration exists on 3D spatially varying FGSs with multiscale porosity to closely mimic natural bone. In this study, we fabricated and investigated FGSs with macropores varying radially and longitudinally, along with micropores within the struts. Utilizing nonsolvent-induced phase separation integrated with 3D printing, we printed poly(ε-caprolactone) (PCL)/hydroxyapatite (HA) composite scaffolds with both uniform and FG geometries. Two HA content variations (10 and 20 wt %) were employed to assess their impact on scaffold properties. Rheological analysis of polymer suspensions gauged the viscosity and shear stress. Thermogravimetric analysis (thermal gravimetric analysis) determined PCL decomposition and the final HA content in the scaffold. Morphological properties, including porosity, pore size, and pore distribution, were evaluated using microcomputed tomography (micro-CT), while field-emission scanning electron microscopy imaged scaffold surface and cross-sectional morphology. Mechanical tests (compression and tension) assessed the scaffold strength. In vitro assays with MC3T3-E1 preosteoblast cells measured cell viability and alkaline phosphatase enzyme activity in uniform and FGSs with 10% and 20% HA content. Results confirmed that the achieved porosity levels provided sufficient strength and supported effective cell proliferation. Cell culture results demonstrated that uniform scaffolds with 10% HA promoted osteogenesis with slow cell proliferation, whereas FGSs with 20% HA promoted both proliferation and osteogenesis of preosteoblast cells. Overall, the structural, compositional, and biological characterization indicated that both uniform and FGSs provide suitable environments for bone tissue regeneration, with functionally graded scaffold morphology potentially offering a favorable environment for cell response.

Radially Aligned Carbon Nanotube Glass Fiber Composites as Ion-Selective Microelectrodes
Ahmet Önder - ,
Zhi Kai Ng - ,
Siu Hon Tsang - ,
Palaniappan Alagappan - ,
Edwin Hang Tong Teo *- , and
Ümit Hakan Yildiz *
This publication is Open Access under the license indicated. Learn More
Detection of ions is challenging due to their small size, rapid diffusion, and high mobility, especially for assaying in samples of low volumes. Among the traditional analytical methods, potentiometric ion-selective electrodes (ISE) have become a popular choice for detecting ions as they are cost-effective, user-friendly and can be miniaturized, making them useful for on-site analysis. In this context, radially aligned carbon nanotubes (RACNT) directly grown on glass fibers (GF) via the chemical vapor deposition method is investigated as a solid contact material for the fabrication of ion-selective microelectrodes (μISE) upon incorporating specific ionophores within a polymeric encapsulation membrane. As an illustration, sensitive detection of ammonium ions is accomplished by the fabricated μISE (plasticized PVC membrane containing nonactin ionophores), which yielded a LOD and a linear response range between 7.5 × 10–6 and 1.0 × 10–5 to 1.0 × 10–1 M, respectively. The μISE fabricated with RACNT-GF as an interface material exhibited improvements in LOD and enhanced the detection selectivity as compared to a conventional ISE fabricated using planar solid contact materials such as graphite. We hypothesize that the fabricated μISE with a high surface area and mechanical durability maximize the accommodation of ionophores in the barrier membrane for yielding improved potentiometric responses. Experimental results illustrate that the μISE possesses the potential to be utilized for the fabrication of selective and sensitive ISE upon incorporation of specific ionophores with RACNT-GF composites.

Production of Hydroxy Fatty Acids and 5-Hydroxy Methyl Furfural from Microalgal Biomass: An Integrated Biorefinery Perspective Involving Chemical and Enzymatic Conversion
Serena Lima *- ,
Antonino Biundo - ,
Elisa I. García-López - ,
Giuseppe Marcì - ,
Antonio Caporusso - ,
Pietro Caramia - ,
Ruggiero Gorgoglione - ,
Gennaro Agrimi - ,
Isabella Pisano - ,
Francesca Scargiali - , and
Giuseppe Caputo
This publication is Open Access under the license indicated. Learn More
A novel biorefinery process utilizing microalgal biomass has been developed, focusing on the enzymatic biotransformation of microalgal fatty acids in hydroxy fatty acids (HFAs) and the chemical conversion of the cellular debris to 5-hydroxymethyl furfural (5-HMF). First, the process was demonstrated using the dry biomass of the microalgal strains Chlorella sp. CW2, and Chlorella sp. Barcarello and Nannochloropsis gaditana obtained a C18:1 substrate reduction of approximately 68.7, 83.4, and 71.5% and a maximum 5-HMF yield of 28.6 ± 1.4, 35.2 ± 5.4, and 25.2 ± 1.5%, respectively. Further optimization of the process was performed on the wet biomass of the microalga Chlorella sp. CW2 by using intensified process operations, achieving the production of double-functionalized HFAs. The described process yields building blocks for the chemical industry starting from microalgal biomass, potentially sourced from the biological treatment of wastewaters. The enhanced sustainability and reduced operational costs provided by this innovative biorefinery approach represent significant advancements in the microalgal industry.

Partially Hydrolyzed Poly(2-alkyl/aryl-2-oxazoline)s as Thermal Latent Curing Agents: Effect of Composition and Pendant Groups on Curing Behavior
Saeed Salamatgharamaleki - ,
Asu Ece Atespare - ,
Taha Behroozi Kohlan - ,
Mehmet Yildiz - ,
Yusuf Ziya Menceloglu - ,
Serkan Unal - , and
Bekir Dizman *
This publication is Open Access under the license indicated. Learn More
Poly(2-alkyl/aryl-2-oxazoline)–polyethylenimine (POZ–PEI) copolymers resulting from the partial hydrolysis of poly(2-alkyl/aryl-2-oxazoline)s (POZs) offer highly tunable properties. The amine groups on the PEI units are suitable for a range of postpolymerization modifications such as ring-opening of epoxides, acylation, and coupling. The reactivity of these amines can be controlled by altering the available structural variables of the copolymer. This makes these copolymers promising candidates as thermal latent curing agents (TLCs) for cross-linking of epoxides. In this paper, a range of POZ homopolymers with different alkyl/aryl pendant groups (ethyl/propyl/pentyl/phenyl) and molar masses (1000, 2000, and 5000 g/mol) were hydrolyzed at different hydrolysis ratios (25%, 50%, and 75%) to synthesize POZ–PEI copolymers. The effects of these parameters on the thermal and structural properties of the copolymers were analyzed using 1H NMR, FTIR, DSC, and TGA. The POZ–PEI copolymers exhibited lower glass transition temperature (Tg) and decomposition temperature (Td) values in contrast to their precursor homopolymers. TLCs based on the obtained POZ–PEI copolymers were prepared and mixed with bisphenol A diglycidyl ether (DGEBA) to obtain one-component epoxy resins (OCERs). The effect of the mentioned variables on the curing behavior of the prepared OCERs was studied in terms of the enthalpy of curing, left limit temperature, and conversion. POZ–PEI-based TLCs with more hydrophobic side chains, at low hydrolysis ratios and with low molar masses, showed the best latency. PPhOZ–PEI-1 copolymer, with a Tg of 52 °C was chosen as the optimal TLC providing mainly chemical latency though steric effects and physical latency by remaining solid at room temperature. Isothermal DSC tests were performed at different temperatures to examine the stability of the resulting OCER. The results showed that this sample was stable at 40 °C for 3 h and partially cured at 60 °C. Also, the viscoelastic properties of the chosen OCER were investigated by rheology studies, namely, amplitude, frequency, and temperature sweeps. The linear viscoelastic region of the PPhOZ–PEI-1-DGEBA OCER extended up to 10% shear strain. The lowest viscosity for this OCER was observed at 104 °C, and a crossover point was seen at 118 °C. Lastly, the thermomechanical properties of the cured sample were analyzed using DMA, which showed a tan δ peak at 87.6 °C.

Novel Benzimidazole–Oxadiazole Derivatives as Anticancer Agents with VEGFR2 Inhibitory Activity: Design, Synthesis, In Vitro Anticancer Evaluation, and In Silico Studies
Ulviye Acar Çevik - ,
Ismail Celik - ,
Şennur Görgülü - ,
Zeynep Deniz Şahin İnan - ,
Hayrani Eren Bostancı *- ,
Arzu Karayel - ,
Yusuf Özkay - , and
Zafer Asım Kaplancıklı
This publication is Open Access under the license indicated. Learn More
The aim of this research is the synthesis of benzimidazole-1,3,4-oxadiazole derivatives that could be potential anticancer leads inhibiting VEGFR2. The compounds were evaluated for their cytotoxicity against cancer cell lines PANC-1, MCF-7, and A549 using the MTT assay. Two different normal cell lines (hTERT-HPNE and CCD-19Lu) were used to calculate the selectivity indices of the compounds. Compound 4r showed the highest anticancer activities, with IC50 = 5.5, 0.3, and 0.5 μM against the PANC-1, A549, and MCF-7 cell lines, respectively. Also, compounds 4r and 4s were further evaluated for their inhibitory activity against VEGFR2. VGFRA immunolocalizations of compounds 4r and 4s were visualized by the VEGFA immunofluorescent staining method. Molecular docking studies have proven that, as in sorafenib, compounds 4r and 4s show hydrogen bond formation with Asp1046 and Cys919 and hydrophobic interactions with other active site amino acids. Molecular dynamics simulations were carried out for compounds 4r and 4s to examine the stability and behavior of the protein–ligand complex obtained from molecular docking under in silico physiological conditions. An in silico ADME investigation was undertaken to confirm the druglikeness of the synthesized compounds. Furthermore, the stable geometries of the ligands were determined through the application of density functional theory (DFT). The optimized geometries were confirmed to correspond to true minima, as no imaginary frequencies were observed in the vibration frequency survey. The rotations of the thio and benzimidazole groups with respect to the 1,3,4-oxadiazole rings are 180 deg, and the molecules are planar.

Facile Synthesis of Carbamoyl Fluorides viaN-Carbamoylimidazole Activation
Anže Meden - ,
Damijan Knez - , and
Stanislav Gobec *
This publication is Open Access under the license indicated. Learn More
The untapped potential of carbamoyl fluorides for various chemico/biological applications is hampered by the scarcity of straightforward and benign methods for their synthesis. In this report, we disclose a novel mild three-step procedure that avoids exotic, corrosive, and highly toxic reagents. Briefly, commercially available secondary amines are carbamoylated with 1,1′-carbonyldiimidazole, followed by alkylation to improve nucleofugality, and exchange with inorganic KF. This procedure works on a gram scale without chromatographic purification. It is however limited to basic, sterically unhindered secondary amines without alkylation-prone functional groups.

Efficient and Versatile Flow Synthesis of New Nonionic Glucamide Surfactants
Desirèe Pecora - ,
Giorgia Ballabio - ,
Giulia Brioschi - ,
Marina S. Robescu - ,
Riccardo Semproli - ,
Beatrice Mapelli - ,
Francesca Annunziata - ,
Giovanna Speranza - ,
Giuseppe Cappelletti - ,
Daniela Ubiali - , and
Lucia Tamborini *
This publication is Open Access under the license indicated. Learn More
Surfactants are virtually used across all industries where they can fulfill a multitude of roles, such as detergents, emulsifiers, and dispersants, as well as wetting, foaming, and flotation agents. N-Acyl-N-alkyl-d-glucamides are nonionic surfactants that can be synthesized from inexpensive natural resources. They have a broad range of hydrophilic–lipophilic balance (HLB) values, depending on the length of the alkyl chain. This chemical diversity and versatility allow customization of surfactant properties, making these chemicals useful for a diverse range of industrial purposes. In this work, six N-acyl-N-alkyl-d-glucamides have been prepared by exploiting immobilized scavengers and reagents in a flow-batch mode. Moreover, the interfacial properties (both surface and interfacial tensions) of two selected glucamide-based surfactants were evaluated.

Origin and Key Enrichment Factors of Helium Resource in the Lower Yangtze Region, Eastern China
Chengcheng Zhang *- ,
Chaogang Fang *- ,
Jianqing Li - ,
Guangfu Xing - ,
Mingxuan Tan - ,
Tong Wu - ,
Wei Shao - ,
Tao Liu - , and
Gang Shi
This publication is Open Access under the license indicated. Learn More
Helium is a critical, scarce, and strategic resource, often found in association with natural gas. This study reports the first discovery of overpressured helium-rich natural gas in the Lower Yangtze Region of Eastern China, with helium concentrations reaching as high as 4.5%, significantly surpassing the commercial extraction threshold of 0.1%. Comprehensive geochemical analyses, including helium isotopes ratios, carbon isotope compositions of CH4 and CO2, and gas compositional data, indicate that the helium in this region is predominantly crustal in origin. This finding contrasts with the mantle-derived helium commonly observed in the Mesozoic and Cenozoic lacustrine rift basins of Eastern China. These results suggest that helium exploration in Eastern China should account for both crustal and mantle-derived sources, challenging previous assumptions that focused primarily on mantle-originated helium. Key geological factors contributing to the observed helium enrichment include: (1) the presence of an ancient Proterozoic granite basement as the primary helium source rock; (2) large and deep fault systems acting as vertical migration pathways; (3) thick gypsum layers functioning as effective caprock seals; and (4) the simple stratigraphic architecture of the central transition belt, which provides favorable conditions for large-scale gas accumulation and preservation. These findings suggest that the central transition belt of the Lower Yangtze Region has significant potential for helium resource development. Future research will prioritize helium reserve estimation and the evaluation of economic extraction feasibility within this area.

Strategy for Enhancing Wheat Drying Efficiency and Flour Quality: Hybridization of Tempering and Hot Air Drying
Peijie Zhang - ,
Linlin Li *- ,
Wenchao Liu - ,
Weiwei Cao - ,
Junliang Chen - ,
Tongxiang Yang - ,
Xu Duan - ,
Huiping Fan - ,
Debang Zhang - , and
Guangyue Ren *
This publication is Open Access under the license indicated. Learn More
The moderate processing of wheat is increasingly valued. One of the technological means to achieve moderate processing is the hybridization of tempering and hot air drying for postharvest wheat. The initial moisture content at onset of tempering (IMCOT) of wheat significantly influences the efficiency of hot air drying as well as the yield and quality of wheat flour. This study investigates the effects of varying IMCOT and tempering durations on the drying characteristics of wheat, the flour yield, the flour properties, and the properties of flour slurries. The findings revealed that tempering treatments reduced the drying time and altered the pasting characteristics of the flour slurries. This phenomenon could be attributed to the alteration of the kernel structure and starch destruction caused by tempering treatment. Tempering significantly (P < 0.05) affected the protein content and wet gluten content of wheat flour (WF). For the effect of IMCOT, the shortest drying time (35 min) was observed at an IMCOT of 0.17 g/g d.b., while the highest wet gluten content of WF was achieved when it was 0.19 g/g d.b. The lowest breakdown value (908.00 Brabender Units, BU) and highest setback value (811.50 BU) of WF were observed at an IMCOT of 0.19 g/g d.b. For the effect of tempering duration, the shortest drying time (35 min) was achieved at a tempering duration of 40 min. Tempering duration improved the whiteness and brightness of the flour, as well as increased its protein content. Considering the drying efficiency and the quality attribute, the optimal tempering condition was the IMCOT of 0.19 g/g d.b. and a tempering duration of 40 min.

Harnessing Thermoelectric Power in Self-Healing Wearables: A Review
Fatmanur Kocaman Kabil *- and
Ahmet Yavuz Oral
This publication is Open Access under the license indicated. Learn More
Wearable thermoelectric generators are sustainable devices that generate electricity from body heat to provide a continuous power supply for electronic devices. In healthcare, they are particularly valuable for powering wireless devices that transmit vital health signals, where maintaining an uninterrupted power source is a significant challenge. However, these generators are prone to failure over time or due to mechanical damage caused by mechanical stress or environmental factors, which can lead to the loss of critical healthcare data. To address these issues, the integration of self-healing capabilities alongside flexibility and longevity is essential for their reliable operation. To our knowledge, this review is one of the first to look in depth at self-healing materials specifically designed for wearable thermoelectric generators. It explores the latest innovations and applications in this field highlighting how these materials can improve the reliability and lifetime of such systems.

Study on the Influence of Water Immersion on the Heating and Oxidation Stage of Bituminous Coal and the Evolution Law of Key Groups
Jiangtao Li - ,
Chuyan Sun - ,
Jiuyuan Fan *- ,
Jiuling Zhang - ,
Shuliang Xie - , and
Dong Gao
This publication is Open Access under the license indicated. Learn More
In complex geological mining conditions, residual coal often collapses into the goaf, where it becomes saturated with water and undergoes air drying. This process ultimately leads to the formation of water-immersed coal. Coal that has been immersed in water shows a much greater tendency for spontaneous combustion than untreated coal, posing a significant safety hazard in mining operations. This study seeks to investigate how water immersion affects the heating and oxidation processes of bituminous coal along with the changes in key chemical groups during these stages. Long-flame coal and fat coal were selected as the research materials, and water-immersed coal samples were prepared with water to coal mass ratios of 1:2, 1:1, and 2:1. Experiments using scanning electron microscopy, low-temperature nitrogen adsorption, programmed temperature gas chromatography, and in situ Fourier transform infrared spectroscopy were conducted to examine the alterations in the microscopic physical structure, oxidation behavior, and active functional groups of coal samples before and after water immersion. Pearson correlation analysis was utilized to determine the primary active groups in coal samples throughout each phase of heating and oxidation. The research results indicate that (1) as the duration of water immersion increased, both the pore and fracture structures of long-flame coal and fat coal exhibited a progressive enlargement. The average pore diameter of the raw coal increased from 4.16 and 7.33 nm to 5.12 and 9.09 nm in the C2:1 and F2:1 coal samples, respectively. The proportions of mesopores and macropores increased to 21.87, 19.64, and 78.16, 73.24%, respectively. (2) In the early stages of coal spontaneous combustion and oxidation, water immersion acts to hinder the oxidation process of bituminous coal. However, as the temperature rises, the moisture inside the coal pores evaporates, causing the water immersion to reversely promote the oxidation of bituminous coal. During the rapid oxidation stage, the highest oxygen consumption for C1:2 and F1:1 coal samples was 9.94 and 10.93%, respectively. Their oxygen consumption rates were 1.43 and 1.21 times that of raw coal, respectively. During the intense oxidation stage, the highest CO production for C1:2 and F1:1 coal samples was 23,157 and 25,699 ppm, respectively. Compared to raw coal, this represents an increase of 1.83 and 1.48 times, respectively. (3) Water immersion results in a higher concentration of hydroxyl and oxygen-containing functional groups in the coal, while simultaneously reducing the proportion of aliphatic and aromatic hydrocarbon groups. Hydroxyl groups are the key functional groups in the slow oxidation stage, exhibiting correlation coefficients of −0.955 and −0.941 with untreated long-flame coal and bituminous coal, respectively. Aliphatic hydrocarbons also serve as critical functional groups during the slow oxidation stage, with correlation coefficients of −0.876 and −0.892 for untreated long-flame coal and bituminous coal, respectively. In the intense oxidation stage, oxygen-containing functional groups are pivotal, where untreated long-flame coal and fat coal show correlation coefficients of 0.934 and 0.980 with carbonyl (C═O) groups and 0.859 and 0.913 with carboxyl (−COOH) groups, respectively.

Extraction of Bamboo Sap by High-Efficiency Hot Pressing: A Method for High Value and Sustainable Use of the Bamboo Material
Fen Chen - ,
Aokai Cheng - ,
Jianping Xiang - ,
Xianju Wang - ,
Litao Guan - ,
Xiuyi Lin *- , and
Dengyun Tu *
This publication is Open Access under the license indicated. Learn More
To develop an effective and eco-friendly method for extracting bamboo sap can effectively improve the utilization of bamboo resources and promote the sustainable development of the bamboo industry. In this work, fresh bamboo strips were directly placed into a hot press for hot pressing (HP), yielding both pure bamboo sap and flattened, dense bamboo strips. The physicochemical properties of bamboo sap and bamboo strips were systematically investigated. The results indicated that the HP method offers significant advantages in terms of the bamboo sap extraction efficiency and the mechanical properties of bamboo. The bamboo sap extracted through HP exhibited a guaiacol concentration comparable to that obtained via the traditional baking method, while the levels of total flavonoids, amino acids, and total phenols were notably higher. The density distribution of the hot-pressed bamboo strips was uniform with a bending strength of 263 MPa and a modulus of elasticity of 14.04 GPa, reflecting enhancements of 45.30% and 65.17%, respectively. Furthermore, the hot-pressed bamboo demonstrates excellent dimensional stability, thereby expanding its potential applications in construction and furniture. The HP method achieves the simultaneous extraction of bamboo sap and the physical modification of bamboo strips, significantly improving resource utilization efficiency, minimizing waste, and simplifying the steps involved in traditional methods, ultimately showcasing considerable environmental benefits.

Fucoxanthin Ameliorates Kidney Injury by CCl4-Induced via Inhibiting Oxidative Stress, Suppressing Ferroptosis, and Modulating Gut Microbiota
Yaping Ding - ,
Jiena Ye - ,
Ying Liu - ,
Shaohua Zhang - ,
Yan Xu - ,
Zuisu Yang *- , and
Zhongliang Liu *
This publication is Open Access under the license indicated. Learn More
Chemical-induced kidney injury represents a substantial health risk, with ferroptosis, a type of cell death caused by lipid peroxidation, playing a role in numerous kidney ailments. Fucoxanthin (Fx), a natural carotenoid known for its antioxidant capabilities, has shown promise in alleviating renal injury, but its exact mechanisms are yet to be fully understood. Carbon tetrachloride (CCl4) is recognized as a powerful nephrotoxic substance, and this study explores the therapeutic effects of Fx on oxidative stress, ferroptosis and intestinal microbiota in mouse kidneys subjected to CCl4 exposure. The mice were randomly assigned to control, model, colchicine groups (0.1 mg/kg/d), and Fx (50, 100 mg/kg/d) group and underwent related treatments for 4 weeks. Then, we evaluated their renal function, histological alterations in the kidneys, colon, and jejunum, and the levels of related proteins (i.e., Nrf2, GPX4, SLC7A11, HO-1, TFR1, NQO1, GCLM, FTL). Additionally, their gut microbiota was analyzed using 16S rRNA gene sequencing. The results showed that compared to the CCl4 group, Fx treatment led to lower serum creatinine and blood urea nitrogen levels, reduced malondialdehyde activity in kidneys and intestinal tissues, and increased activity of antioxidant enzymes. Fx also reduced dysbiosis and enhanced the diversity of intestinal flora. In summary, Fx reduced oxidative stress and ferroptosis and partially restored intestinal bacteria, thus improving CCl4-induced renal damage in mice. These results suggest Fx as a potential therapeutic option for kidney injuries related to oxidative stress. Further research is needed to clarify its precise mechanisms and potential clinical implications.

Quantum Emitters Induced by High Pressure and UV Laser Irradiation in Multilayer GaSe
Sinto Varghese - ,
Sicheng Wang - ,
Bimal Neupane - ,
Bhojraj Bhandari - ,
Yan Jiang - ,
Roberto Gonzalez Rodriguez - ,
Sergiy Krylyuk - ,
Albert V. Davydov - ,
Hao Yan - ,
Yuanxi Wang - ,
Anupama B. Kaul - ,
Jingbiao Cui - , and
Yuankun Lin *
This publication is Open Access under the license indicated. Learn More
In this work, we report on defect generation in multilayer GaSe through hydrostatic pressure quenching and UV laser irradiation. The Raman line width from the UV 266 nm irradiated sample is much wider than that in pressure-quenched GaSe, corresponding to a wider defect energy distribution range in the former sample than the latter. After quenching from 11.2 GPa, three photoluminescence (PL) peaks from defect states are observed at 657, 681, and 695 nm at a low temperature of 93 K. Defect-related peaks at 649, 694, 750, and 774 nm also appear in low-temperature PL spectra after UV laser irradiation, with a nonmonotonous intensity dependence on irradiation duration. There are common features in defects produced by these two methods: the PL peaks with the lowest energy are sharp, and their PL intensities increase linearly with the excitation laser power and saturate above a certain excitation laser power. These two features are similar to those in defects for single-photon emission (SPE) in other 2D materials at even lower temperatures. Fluorescence lifetime imaging shows distinguished short (2.3 ns) and long (75.6 nm) lifetimes of the 695 nm PL line in pressure-quenched GaSe. The density functional theory predicts defect energy levels related to Se vacancy.
February 13, 2025

Polyoxometalate-Doped Hole Transport Layer to Boost Performance of MaPbI3-Based Inverted-Type Perovskite Solar Cells
Sumeyra Buyukcelebi - ,
Mehmet Kazici - ,
Yasemin Torlak - ,
Mahmut Kus *- , and
Mustafa Ersoz
This publication is Open Access under the license indicated. Learn More
This study delves into the examination of the efficiency, stability, and repeatability of perovskite solar cells (PSCs), a focal point in contemporary photovoltaic (PV) technologies. The aim is to address the challenges encountered in PSCs. To achieve this goal, Ge-doped polyoxometalate, a structure of significance in recent molecular electronics, was employed as a dopant in the hole transport layer (HTL). The study investigated alterations in the conductivity, improvements in efficiency, and changes in PV parameters. The utilization of PEDOT/PSS doped with a maximum of 2% GePOM resulted in an average efficiency increase of 27% in PSCs compared with the reference. Moreover, enhancements in stability and repeatability were also noted. Comparatively, the reference PSC operated at an efficiency of 11.18%, while PSCs incorporating 2% GePOM into PEDOT/PSS as the HTL exhibited a notable increase in the efficiency, reaching 14.22%. Furthermore, the champion device exhibited an observed fill factor value of 0.74, a short-circuit current density (Jsc) value of 19.78 mA/cm2, and an open-circuit voltage (Voc) value of 0.98 V. Consequently, noteworthy enhancements have been noticed in the PV parameters of PSCs with the introduction of GePOM doping.

Eco-Friendly and Cost-Effective High-Density Polyethylene-Based Composites: Optimizing Wood–Plastic Composites for Enhanced Performance
Ricardo S. Ferreira - ,
Guilherme A. M. Jesus - ,
Johny P. Monteiro - ,
Alessandro F. Martins *- ,
Rodolfo K. Tessari - , and
Elton G. Bonafé *
This publication is Open Access under the license indicated. Learn More
Petroleum-based products have been linked to global warming. In this context, wood-plastic composites (WPCs) emerge as an economically and ecologically attractive alternative. Therefore, for the first time, this study aims to produce, optimize, and characterize high-density polyethylene (HDPE)-based WPC loaded with sawdust (St) and fiberglass (FG) without compatibilizers. The amounts of St (0–40%, w/w) and FG (0–40% w/w) were optimized for compressive strength using a Simplex Lattice mixture design. The WPCs were extensively characterized. The composites demonstrated densities ranging from 780 to 987 kg/m3, low moisture retention (0.83–2.45%), and mechanical properties of 0.97–10.89 kN. Scanning electron microscopy (SEM) micrographs showed homogeneous materials in mixtures containing St. The random distribution of Si on the material surfaces was identified by energy dispersive spectroscopy (EDS). Furthermore, the optimization indicated that the WPC loaded with 40% St (40 St) leads to the most compression-resistant (11.034 kN) composite. The results suggest a 17.3% greater strength than that of the control (8.93 kN). On the other hand, a simple calculation indicates a 37% reduction in the production cost for the optimized 40 St (US$ 0.53/kg) amount compared to pure HDPE (US$ 0.84/kg). Additionally, substituting HDPE with St (amount of 40 St) could reduce equivalent carbon emissions. Thus, the results suggest that 40 St WPC has potential market applications. The new technology could contribute to environmental sustainability, lowering production costs.

Deterministic Models for Performance Analysis of Lignocellulosic Biomass Torrefaction
Abbas Azarpour - ,
Sohrab Zendehboudi *- , and
Noori M. Cata Saady
This publication is Open Access under the license indicated. Learn More
Energy plays a key role in the socioeconomic development of society, and most of its global demand is provided by conventional resources (e.g., fossil fuels). Utilizing renewable energy is significantly growing since it can meet global energy demand while minimizing the adverse impacts of carbon emissions on climate change. Biomass is an appealing option among the emerging alternatives (e.g., wind and solar). Torrefaction is a mild pyrolysis process, and this research aims to analyze the torrefaction process of lignocellulosic biomass. The methodology proposed involves employing hybrid models of artificial neural network-particle swarm optimization (ANN-PSO), adaptive neuro-fuzzy inference system (ANFIS), and coupled simulated annealing-least-squares support vector machine (CSA-LSSVM). In addition to the machine learning algorithms, a correlation is developed using gene expression programming (GEP) to interrelate the biomass properties, including moisture content, volatile matter, fixed carbon, ash, sample size, and the contents of oxygen, carbon, hydrogen, and nitrogen along with the process operating condition encompassing residence time, temperature, and the concentration of CO2, O2, and N2 to the solid yield as the target variable. The results reveal that the CSA-LSSVM model has the highest accuracy, and the statistical metrics of the coefficient of determination (R2), mean square error (MSE), and average absolute relative error percentage (AARE%) are 0.98, 0.00082, and 2.61%, respectively. The parametric sensitivity analysis demonstrates the residence time, temperature, and moisture content as the most influential variables, with temperature playing the most crucial role in the torrefaction process of lignocellulosic biomass. The findings and the developed models can be used to assess similar biomass torrefaction, providing the required knowledge for the modeling and optimization of the process. Hence, the bioenergy industry can be developed with optimal operating conditions, including cost and energy, and lessen the negative impacts of CO2 emission.

Fabrication and Characterization of CdTe Thin Films: Insights into Classical and Cryogenic Fabrication Techniques
Melih Manir - ,
Gamze Genç *- ,
Vagif Nevruzoglu - ,
Murat Tomakin - , and
Mehmet Gokhan Sensoy
This publication is Open Access under the license indicated. Learn More
This study investigates the CdTe thin films prepared using two distinct methods: classical and cryogenic techniques of thermal evaporation within a substrate temperature range of 100–573 K. X-ray diffraction (XRD) analysis revealed cubic (111) crystal growth across all substrate temperatures, transitioning to an amorphous structure as the temperature approached 100 K. The CdTe thin film produced at 200 K stood out with superior structural properties, characterized by the lowest surface roughness (Ra = 1.1 nm) and a highly uniform grain structure, attributed to the soliton growth mechanism. The grain sizes of the thin films decreased from 53.6 to 14.8 nm with a decreasing substrate temperature, correlating with an increase in resistivity (1.88–3.87 × 103 Ω·cm) and band gap energy (1.48–1.65 eV). The CdTe thin films produced at the substrate temperatures of 200 and 473 K were relatively more stoichiometric. Photoluminescence (PL) measurements highlighted the enhanced luminescence intensity near the band-edge at 200 K, further confirming the optimal stoichiometry and structural quality of CdTe films produced in this regime. The findings highlight that the cryogenic technique could provide a significant advantage for applications such as quantum dots or nano-optoelectronics, where nanoparticle size and distribution must be precisely controlled.

Optimizing Electrochemical Performance: A Study of Aqueous Electrolytes with Hemp-Derived Activated Carbon for Supercapacitors
Kanisorn Klangvijit - ,
Khemjiranee Bowornthommatadsana - ,
Mayuree Phonyiem Reilly - ,
Teerayut Uwanno - ,
Visittapong Yordsri - ,
Michiko Obata - ,
Masatsugu Fujishige - ,
Kenji Takeuchi - , and
Winadda Wongwiriyapan *
This publication is Open Access under the license indicated. Learn More
This work investigates the synthesis and electrochemical performance of hemp-derived activated carbon (HAC) for supercapacitor electrode applications. HAC was prepared through NaOH chemical activation, and its electrochemical characteristics were evaluated using three different electrolytes: acidic (H2SO4), neutral (Na2SO4), and basic (KOH). The specific surface area of HAC was found to be exceptionally high, measuring 2612 m2/g, surpassing that of commercially available activated carbon (AC). Surface analysis revealed the presence of an oxygen functional group, which provided additional pseudocapacitive active sites. When 1 M H2SO4 was employed as the electrolyte, HAC demonstrated a maximum specific capacitance of 594 F/g (302.4 F/cm3) at a current density of 0.3 A/g. Notably, the HAC electrode exhibited significantly higher energy density and power density, reaching values of 82 Wh/kg (135.7 mWh/cm3) and 188 W/kg (311 mW/cm3), respectively, when compared to commercial AC. These results highlight the potential of HAC as a cost-effective and high-performance electrode material, particularly when paired with H2SO4 as the electrolyte due to their ideal micropore/mesopore ratio for H2SO4 electrolyte access.

Synthesis of Al2O3–Fe2O3–FeAl2O4 Composites by Colloidal and Traditional Powder Routes of Nano-Al2O3–Fe2O3 Mixtures
Cristian Cordova-Mayo - ,
Daniel Fernández-González - ,
Adolfo Fernández - ,
Luis Felipe Verdeja - ,
Alan Castillo-Rodríguez - ,
Edén Amaral Rodríguez-Castellanos - ,
Marina Hernández-Reséndiz - ,
Linda García-Quiñonez *- , and
Cristian Gómez-Rodríguez *
This publication is Open Access under the license indicated. Learn More
Morphological and microstructural changes induced by colloidal and traditional powder synthesis routes of nano-Al2O3–Fe2O3 mixtures were analyzed. Al2O3 was progressively replaced by 1, 2.5, 5, 10, and 20 wt % Fe2O3 nanoparticles. The replacement effect on dense ceramic composites formed by 100 MPa uniaxial pressure and sintered at 1500 °C was evaluated by transmission electron microscopy, scanning electron microscopy, and X-ray diffraction. After sintering treatment, the solid solution hercynite spinel-FeAl2O4 is obtained through a colloidal and a solid-state route (in all compositions). The utilization of the colloidal processing route allowed a homogeneous distribution of the Fe2O3 nanoparticles into the alumina matrix. Fe2O3 nanoparticles diffused at the Al2O3 grain boundaries, promoting better densification via hercynite formation. Also, the presence of Fe2O3 nanoparticles at grain boundaries acts, to a certain extent, as a pining component, promoting grain refinement. The colloidal synthesis route is a suitable alternative to promote densification in Al2O3–Fe2O3 dense ceramic composites.

Encapsulation of Zootechnical Additives for Poultry and Swine Feeding: A Systematic Review
Liliana Berté Fontana - ,
Guilherme Schwingel Henn - ,
Carolina Horst Dos Santos - ,
Luana Specht - ,
Caroline Schmitz - ,
Claucia Fernanda Volken de Souza - , and
Daniel Neutzling Lehn *
This publication is Open Access under the license indicated. Learn More
The search for alternatives to certain antibiotics in animal nutrition has propelled the study of encapsulated essential oils and organic acids considering their potential to generate beneficial effects in animal organisms. The objective of this study was to compile and discuss scientific findings published between 2013 and July 2024 from two databases related to the usage of encapsulated essential oils and organic acids in the supplementation of poultry and swine feeds. A systematic review was conducted following the Preferred Reporting Items for Systematic Reviews and Meta-analyses (PRISMA) methodology, covering the PubMed and Web of Science databases, which initially yielded 115 selected articles. After applying the inclusion and exclusion criteria, 21 relevant articles were selected for comprehensive analysis. The studies demonstrate that the encapsulation of essential oils and organic acids is an alternative to reduce the utilization of conventional antibiotics, as encapsulation has the potential to maintain the properties of these compounds while ensuring greater stability and controlled release within the animal organism. The selection of appropriate encapsulation technologies, encapsulating agents, and zootechnical additives is crucial to maximizing the effectiveness of these compounds in animal nutrition. Despite the identification of gaps in the analyzed studies regarding specific details of the techniques used and regulatory considerations, encapsulated essential oils and organic acids show potential to reduce the need for antibiotics in animal production along with other added benefits. This Review provides a comprehensive overview of the subject, aiming to guide and contribute to future research efforts.

Numerical Study of Optimal Injected Gas Mixture Proportions for Enhancing Coalbed Methane Recovery
Hongyu Wang - ,
Nan Fan *- ,
Cunbao Deng - , and
Zhao Gao
This publication is Open Access under the license indicated. Learn More
A comprehensive thermo-hydro-mechanical numerical model for gas mixture-enhanced coalbed methane recovery was developed, in combination with coal deformation, competitive adsorption, ternary gas seepage, gas–water migration, and heat transfer. The model, implemented using COMSOL Multiphysics, investigates optimal gas injection proportions under varying conditions of injection temperature, initial water saturation, and initial permeability. The results demonstrate that higher injection temperatures and initial permeability, with lower initial water saturation, significantly enhance methane production. Specifically, at an injection temperature of 340 K and a permeability of 1.028 mD, optimal CO2 concentrations are 50 and 70%, resulting in cumulative methane productions of 6.3 × 106 and 7.2 × 106 m3, respectively. In contrast, at an initial water saturation of 0.8, a CO2 concentration of 30% proves to be the most effective, yielding a cumulative methane production of 5.8 × 106 m3. These findings offer critical insights into optimizing the balance between CO2 and N2 proportions, thereby maximizing methane recovery while minimizing the risks of premature breakthrough and permeability reduction caused by coal matrix swelling.

Enhanced Antioxidation and UV-Absorption Ability of Industrial Lignin via Promoting Phenolic Contents and Hydrophilicity
Lili He - ,
Haiping Guo - ,
Jiayue Lu - ,
Qiyu Liu *- , and
Xueqing Qiu *
This publication is Open Access under the license indicated. Learn More
Lignin possesses unique natural antioxidation and UV-absorption abilities, making it a promising ingredient for sunscreen. However, the industrial lignin produced from pulping or bioethanol production generally shows low efficiency due to the limited phenolic hydroxyl content and poor compatibility with sunscreen, respectively. To address this issue, a molten salt hydrate treatment process was carried out for the selective cleavage of ether bonds in industrial lignin. After treatment, a 2-fold increase in phenolic hydroxyl content was observed, and lignin antioxidation efficiency was improved. The intermolecular forces of lignin in water measured by an atomic force microscope showed a significant decrease from −1.46 to 0.46 mN/m, suggesting an efficient increase in lignin hydrophilicity, which promoted lignin compatibility with sunscreen. We converted industrial lignin into colloidal balls, which improved compatibility and dispersion in the cream and more than tripled the sun protection factor compared to the direct addition of industrial lignin.

Sol–Gel Electrophoretically Deposited TiO2–Multiwalled Carbon Nanotube–SiO2 Thin-Film Electrode with High Photoelectrochemical Activity
Yuehai Yu - and
Mariko Matsunaga *
This publication is Open Access under the license indicated. Learn More
Hydrogen production via water splitting has been extensively researched for its environmental friendliness, energy efficiency, and renewability. This study describes the development of TiO2–multiwalled carbon nanotube (MWCNT)–SiO2 composite thin-film electrodes via electrophoretic deposition (EPD) from a 2-propanol solution of MWCNTs including TiO2 and SiO2 gels. The TiO2 and SiO2 gels were prepared via the sol–gel method and by mixing in varying weight ratios to enhance the efficiency of photoelectrochemical water splitting. Dual sol–gel EPD incorporates MWCNTs with a C/TiO2 molar ratio of ≥0.25 while varying the TiO2/SiO2 molar ratio from 5 to 14; the electronic conductivity is improved owing to the pristine graphene structure of the MWCNTs along with hydrophilicity imparted by SiO2. In addition, the volume of SiO2 sol influences the anatase-to-rutile ratio, the TiO2 crystal size, and chemical bonds, thereby affecting the formation of new energy levels. The optimal volume of SiO2 sol results in elevated ultraviolet–visible absorbance, attributed to midgap states generated by a high anatase-to-rutile ratio and Ti–O–Si formation, further leading to a substantial effective carrier density for the photoelectrochemical water-splitting reaction. Furthermore, the valence band maximum (VBM) and conduction band minimum, estimated using ultraviolet photoelectron and ultraviolet–visible spectroscopies, exhibited a downward shift with increasing SiO2 sol volume, followed by an upward shift; meanwhile, the Fermi level in a Na2SO4 solution under stimulated solar light deepened. The highest photoelectrochemical performance is achieved at the optimal SiO2 sol volume, where the VBM is deep enough to minimize the water-splitting overpotential, and the flat-band potential aligns with the set potential, thereby reducing band bending with a negligible hole depletion layer at the TiO2–solution interface. The best TiO2–MWCNT–SiO2 composite exhibits a photocurrent ∼7.4 times higher than that of a TiO2–MWCNT electrode.

Exploring the Potential of PEG-Based Deep Eutectic Solvents as a Sustainable Alternative for Extraction of Biological Macromolecules Bovine Serum Hemoglobin
Masooma Siddiqui - ,
Md Sayem Alam - , and
Maroof Ali *
This publication is Open Access under the license indicated. Learn More
In recent years, deep eutectic solvents (DESs) have garnered significant attention as promising green alternatives to conventional organic solvents for a wide range of applications. In this study, four novel polyethylene glycol (PEG)-based DESs were prepared and evaluated for their physicochemical properties, including density, dynamic viscosity, and kinematic viscosity. Fourier transform infrared spectroscopy (FT-IR) and NMR analyses revealed substantial intermolecular interactions between the hydrogen bond donor and hydrogen bond acceptor components, confirming the formation of stable DES systems. The application of the prepared DESs was tested in biological separation, specifically for the selective extraction of bovine serum hemoglobin (BHb). This study demonstrates the efficacy of PEG-based DESs in selectively extracting BHb. Among the DESs studied, DES-4 (PEG-600) achieved the highest extraction efficiency of 88%, while maintaining protein stability. Spectroscopic techniques, including UV–visible, fluorescence, dynamic light scattering, circular dichroism, and FT-IR, were employed to investigate the extraction mechanism, conformational changes in protein structure, and DES-protein interactions. These methods provided insights into the structural stability and functionality of BHb during the extraction process. The physicochemical characterizations confirmed the unique properties of PEG-based DESs, making them viable candidates for sustainable protein extraction. Their compatibility, excellent extraction efficiency, and short separation times underscore their potential as environmentally friendly and long-lasting substitutes for conventional separation techniques. This study highlights the advancement of DESs in green chemistry and biotechnological applications, offering an efficient and sustainable platform for protein extraction while maintaining structural integrity.

Efficient Separation of Iron and Rare Earths from Low-Grade Complex Polymetallic Ores
Pengcheng Hou - ,
Peng Gao *- ,
Shuai Yuan - ,
Zhenyue Zhang - , and
Yuexin Han
This publication is Open Access under the license indicated. Learn More
The Bayan Obo mine is a vast deposit containing multiple types of metals. This research proposed a method called suspension magnetization roasting–magnetic separation. The results indicated that iron concentrates with an iron grade of 65.10% and a recovery rate of 88.74% could be achieved by subjecting the mixture to a temperature of 425 °C for 30 min, a CO concentration of 20%, and a grinding fineness of −0.038 mm with a 95% yield. The rare earth element with a grade of 8.58% and a recovery rate of 92.29% can be extracted from the tailings following magnetic separation. This procedure entailed the transformation of hematite into magnetite, leading to a significant enhancement in the saturation magnetization intensity of the material that underwent treatment. This enhancement facilitated subsequent iron recovery. The roasted particles underwent a transformation, resulting in a roughened surface. Several fissures developed between rare earth elements and other minerals, favoring the process of grinding and separation.

Urinary IR700 Ligand as an Early Biomarker of Therapeutic Efficacy of Near-Infrared Photoimmunotherapy
Shuhei Okuyama - ,
Daiki Fujimura - ,
Aki Furusawa - ,
Hiroshi Fukushima - ,
Ryuhei Okada - ,
Tairo Ogura - ,
Masayuki Nishimura - ,
Peter L. Choyke - , and
Hisataka Kobayashi *
This publication is Open Access under the license indicated. Learn More
Near-infrared photoimmunotherapy (NIR-PIT) is a cell-selective cancer therapy employing monoclonal antibody-photoabsorber conjugates (APCs) and near-infrared (NIR) light. When exposed to NIR light, the photoabsorber, IR700, releases an axial ligand, resulting in a transition of the remaining molecule from water-soluble to hydrophobic. This results in the death of APC-bound cells by physical damage to the cell membrane. The amount of released IR700 ligand reflects the completeness of the photochemical reaction and, therefore, can be a biomarker for treatment efficacy. In this study, we developed and validated a quantitative analytic method for detecting excreted IR700 ligands in urine using a liquid chromatograph-triple quadrupole mass spectrometer (LC-MS/MS). In A431 tumor-bearing mice treated with NIR-PIT, the urinary ligand increased with increasing the light dose, which was positively correlated with the loss of fluorescence and therapeutic effects. This study suggests that quantitative analysis of urinary ligands using LC-MS/MS can be a rapid biomarker of NIR-PIT efficacy.

Effect of Composite Fibers and Nanosilica on the Properties of Cement-Based Sealing Materials
Xingjia Liu - ,
Shanyang Wei *- ,
Chunlei Yao - , and
Shuqi Xu
This publication is Open Access under the license indicated. Learn More
Sealing materials play an important role in the safety of coal mine production. To improve the efficiency of coal mine gas mining, it is necessary to optimize the performance of the sealing materials. In order to develop new sealing materials with better performance, it is necessary to improve the formula of the cement materials. In this study, poly(vinyl alcohol) fiber (PVAF), polypropylene fiber (PPF), nanosilica (NS), and their composite materials were added to the composite cement-based materials of Portland cement and sulphoaluminate cement, respectively, and a new cement-based hole sealing material was prepared. The effects of these additives on fluidity, setting time, and compressive strength of cement-based sealing materials were studied through experiments. X-ray diffraction, scanning electron microscopy, thermogravimetric analysis, and pore size analysis were used to study the influence of composite fiber and nanosilica on the properties of the cement system. The results show that PVAF, PPF, and NS all effectively improve the mechanical properties and stability of the cement system, in which PPF: PVAF = 3:1 and the content of nanosilica ranges from 0% to 3%, and the performance of the cement system can be improved. When the content of NS is 3%, PPF is 0.05%, and PVAF is 0.15%, the compressive strength at 28 days reaches 30.5 MPa. The addition of NS can make the hydration degree of cement materials higher, and PVAF and PPF can improve the distribution of hydration products, reduce the generation of harmful pores with pore size greater than 10 nm in the cement pore system, and significantly improve the properties of materials. This effectively maintains the stability of the borehole in the process of gas drainage, improves the gas drainage concentration of the borehole, and enhances the gas drainage effect.

Structural Characterization and Antioxidant Properties of a Novel Polysaccharide Isolated from Gymnopetalum cochinchinense
Trung Hieu Le - ,
Thi Lan Huong Hoang - ,
Thi Hong Chuong Nguyen *- ,
Thi Van Thi Tran - ,
Do Thi Thuy Van *- ,
Tran Thi Ngoc Bich - ,
Minh Nhung Nguyen - ,
Lam Son Le - ,
Xuan Anh Vu Ho - ,
Thanh Minh Tran - ,
Nga Hang Thi Phan - , and
Chinh Chien Nguyen *
This publication is Open Access under the license indicated. Learn More
In this investigation, a novel heteropolysaccharide, denoted as PS-HW1, is isolated from Gymnopetalum cochinchinense. The achieved PS-HW1 polymer exhibits a molecular weight of 1.22 × 102 kDa and composes the residues of d-glucose, d-fructose, and d-galactose in a 1:1:2 ratio. The structure of PS-HW1 is elucidated via gas chromatography-mass spectrometry, infrared spectroscopy, and nuclear magnetic resonance spectroscopy, revealing a backbone consisting of (1→4)-d-glucopyranose, (1→4)-d-galactopyranose, and (1→3)-d-fructopyranose residues. Furthermore, PS-HW1 demonstrates remarkable antioxidant activity, with low IC50 values of 0.88 and 3.51 mg·mL–1 in the DPPH and ABTS assays, respectively. Its total antioxidant capacity is determined to be 0.2672 ± 0.0042 mg of GA·g–1 or 0.1765 ± 0.0028 mg of AS·g–1. Additionally, PS-HW1 shows significant inhibitory effects on nitric oxide, acetylcholinesterase, and cytotoxicity against HepG2, MCF-7, KB, and SK-LU-1 cancer cells. Such findings emphasize the considerable potential of PS-HW1 from G. cochinchinense for pharmaceutical applications.

Zinc Oxide Nanoparticles: Applications in Photocatalysis of Dyes and Pearl Millet Seed Priming for Enhanced Agricultural Output
Rajesh Kumar - ,
Irra Dhar - , and
Madan Mohan Sharma *
This publication is Open Access under the license indicated. Learn More
This research examines the environmentally benign manufacture of zinc oxide nanoparticles employing a crude extract from Murraya koenigii leaves as a capping and reducing agent. The considerable peak of synthesized zinc oxide nanoparticles (ZnO NPs) was observed at 335 nm, and the functional groups of plant active metabolites to reduce zinc and evaluate shape and elemental compositions were analyzed using UV–vis spectroscopy, FT-IR, SEM, and EDX analysis, respectively. The average size of synthesized zinc oxide nanoparticles (27.26 nm) was validated by XRD using the Debye–Scherrer’s equation. Zinc oxide nanoparticles were assessed for their efficiency in seed priming, photocatalytic degradation, antibacterial activity, and antioxidant abilities. The biosynthesized zinc oxide nanoparticles were utilized in seed priming, significantly enhancing germination rate (90%), shoot length (5.46 cm), and root length (15.13 cm) at a concentration of 150 ppm in comparison to control. Further, the effect of methyl orange (MO) and methylene blue (MB) dyes on % seed germination and plant growth of hybrid pearl millet was studied in vitro. MO and MB had shown approximately 15 and 46% reduction in seed germination % in comparison to control. Additionally, zinc oxide nanoparticles had shown remarkable photocatalytic degradation of 94.45% against methylene blue and 85.99% against methyl orange. Zinc oxide nanoparticles were also effective against Escherichia coli and Staphylococcus aureus bacteria, with zones of inhibition of 0.45 and 0.35 cm at a 100 mg/mL concentration. Furthermore, zinc nanoparticles observed higher antioxidant activity against DPPH at 80 μg/mL. The present finding highlights the potential of biosynthesized zinc oxide nanoparticles as a sustainable approach to agriculture, environmental remediation, and biological sciences.

An Alternative In Vitro Methodology for the Quality Control of Equine-Chorionic Gonadotropin in Commercial Products
Malena M. Pérez - ,
Luciana C. Veronez - ,
Francielle A. Cordeiro - ,
Karla de Castro Figueiredo Bordon - ,
Eliane C. Arantes - ,
Carla Munari - ,
Franciane Marquele-Oliveira - ,
Vinícius Muller - , and
Danielle A. Guimarães *
This publication is Open Access under the license indicated. Learn More
Equine-chorionic gonadotropin (eCG) is widely used in fixed-time artificial ovulation and superovulation protocols to improve reproductive performance. Commercial products available in the market for veterinary use consist of partially purified preparations of pregnant mare serum gonadotropin (PMSG). eCG is a heterodimeric glycoprotein and is thus extremely challenging to quantify through chromatography. Pharmaceutical companies usually carry out in vivo methods to measure the potency of finished products containing eCG. Considering the three Rs principle (refinement, replacement, and reduction), the aim of this study was to develop in vitro assays using high-performance liquid chromatography (HPLC) and cell culture techniques to predict the biological activity of products containing eCG. The experimental conditions established for the chromatographic method allowed an efficient separation between the eCG peaks and the excipients present in the formulation, with a consistent chromatographic profile between batches of eCG-products and the analytical standard (PMSG). In cell culture, stimulation of MA-10 cells with both PMSG and products containing eCG resulted in significant progesterone production in all tested concentrations and a similar profile between the products and control, indicating substantial biological activity. The data presented corroborate the potential use of the combination of the chromatographic profile and cell culture method for the successful quality control of commercial preparations containing eCG. Beyond the practical benefits of reduced time and cost, these approaches align with a growing recognition of the need to reduce the reliance on animal models for the quality control of products containing eCG.

Microwave-Assisted Synthesis of Near-Infrared Chalcone Dyes: a Systematic Approach
Younis Baqi *- and
Ahmed Hussein Ismail
This publication is Open Access under the license indicated. Learn More
(E)-3-[4-(Dimethylamino)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one is an organic dye with potential application in dye-sensitized solar cells. In order to fully investigate and characterize this molecule, many synthetic approaches were applied, including base and acid-catalyzed synthetic methodologies. NaOH, KOH, Ba(OH)2·8H2O, K2CO3, Et3N, SOCl2, HCl, HOAc, and Ac2O were utilized in different solvents and reaction conditions; however, all attempts failed to access the desired product in an efficient and productive way. A good success was achieved employing excess of piperidine, as base in refluxing ethanol. The reaction completed in 3 days; however, the product was obtained in 85% purity. In order to minimize the formation of side products, and taking in consideration a greener approach, such as shortening the extended reaction time and reducing excess production of organic wastes, the reaction was performed under controlled microwave reaction conditions. With greater success, the desired product was obtained in excellent isolated yield and high purity, in a shorter reaction time. This novel approach was then explored to investigate its scope and limitations to access other chalcone dyes.

Optimization of Extraction Conditions for Improving Gallic Acid and Quercetin Content in Pouteria macrophylla Fruits: A Promising Cosmetic Ingredient
Camila F. B. Albuquerque - ,
Dayenne A. A. de Souza - ,
Pablo Luis B. Figueiredo - ,
Cláudia Quintino Rocha - ,
José Guilherme S. Maia - ,
Massuo J. Kato - ,
Renan Campos Chisté - , and
Joyce Kelly R. da Silva *
This publication is Open Access under the license indicated. Learn More
Pouteria macrophylla, also known as cutite, is an Amazonian fruit distributed in the western regions of North Brazil. Its fruits are rich in phenolic compounds, such as gallic acid (GA) and quercetin (Q), making it an excellent ingredient for cosmetic applications due to its high antioxidant activity and stability. A study optimized the extraction of GA and Q using hydroalcoholic ultrasound-assisted extracts by a central composite design, focusing on three independent variables: water–ethanol percentage (%H2O; v/v), fruit-solvent ratio (FSR; w/v), and time (t; min). Response surface methodology was used to identify the optimal conditions for maximizing gallic acid and quercetin content. Results showed antioxidant activity ranged from 1365.15 to 265.50 mg TE/mL and total phenolic compounds from 4293.7 to 897.04 mg GAE/L. A direct correlation between %H2O and FSR in the quercetin content response was observed. On the other hand, there was an inverse correlation between the FSR and the extraction of gallic acid, with a significance level of 90% (p < 0.1). The optimization of cutite hydroalcoholic extracts resulted in 10.22 ± 0.6 mg/L and 0.75 ± 0.25 mg/L for gallic acid and quercetin, respectively. Moreover, the optimized extract displayed a sun protection factor of 54, indicating its potential in cosmetic formulations and sunscreen products.

Characterization and SO2 Sorption Performance of Zn3[OAc]8[C2mim]2, a Metal-Based Ionic Liquid
Isabella Kotsol - and
Godwin Severa *
This publication is Open Access under the license indicated. Learn More
The metal-containing ionic liquid, Zn3[OAc]8[C2mim]2, was synthesized, characterized, and incipiently impregnated onto the high-surface-area, nanoporous coconut-shell-activated carbon to evaluate its potential for acidic gas capture using SO2 as the probe gas molecule. The Zn3[OAc]8[C2mim]2-impregnated sorbents were tested for SO2 sorption performance under a simulated polluted air environment of 10 ppm of SO2, relative humidity of 50%, and a temperature of 28 °C relevant to fuel cells. Surprisingly, the 5 wt % Zn3[OAc]8[C2mim]2 sorbent had the highest SO2 breakthrough performance compared to the 10 wt %, as well as the pure activated carbon. The material properties were elucidated by using FTIR, TGA, DSC, SEM, and EDS techniques. The absorption of SO2 was directly confirmed as S–O vibrations at 1100 cm–1 in ATR-FTIR spectra and sulfur peaks in EDS. The results clearly indicate that metal-containing ionic liquids are good candidates for practical acidic gas mitigation at low contaminant concentrations in the future.

Synthesis and Characterization of Novel Hydrazone Complexes: Exploring DNA/BSA Binding and Antimicrobial Potential
Jeniffer Meyer Moreira *- ,
Sara dos Santos Félix Vieira - ,
Gabriel de Deus Correia - ,
Leandro Nascimento de Almeida - ,
Simone Finoto - ,
Cândida Alíssia Brandl - ,
Aujenus Albert Msumange - ,
Fernanda Galvão - ,
Kelly Mari Pires de Oliveira - ,
Guilherme Caneppele Paveglio - ,
Monize Martins da Silva - ,
Bárbara Tirloni - ,
Cláudio Teodoro de Carvalho - , and
Daiane Roman
This publication is Open Access under the license indicated. Learn More
Research involving coordination chemistry with Schiff base hydrazones finds applications in various areas, particularly in bioinorganic chemistry and biomedicine. This work aims to contribute to this field by employing the ligand (E)-2-((2-(benzothiazol-2-yl)hydrazone)methyl)phenol (H2L), synthesized via a condensation reaction with salicylic aldehyde. The ligand was isolated, characterized, and subsequently complexed with nickel(II) chloride and copper(II) nitrate, yielding three new crystalline complexes: [Ni(HL)2] (1), [Ni2(L)2(Py)2(EtOH)]·DMF·0.5H2O (2), and [Cu3(L#)2(DMF)2] (3) (where Py = pyridine). The metal complexes were structurally characterized using IR, UV–vis, TGA-DSC, and SCXRD techniques. These analyses confirmed the coordination of the ligand to the metal center via nitrogen and oxygen donor atoms, establishing the formation of mono-, bi-, and trinuclear complexes, respectively. DNA interaction studies were performed through spectroscopic titration and viscosity measurements, indicating that the complexes interact via an intercalative mode, with the interaction order being 3 > 2> 1. Partition coefficient analysis revealed that complexes 1 and 3 have a greater tendency to partition into the organic phase, suggesting their potential to cross lipid membranes, while complex 2 and the ligand are more hydrophilic. Fluorescence-based BSA binding studies demonstrated interactions between the complexes and the biomolecule, following the same order as observed in the DNA interaction. Biological tests showed that the ligand lacked antimicrobial and antiyeast activity, while the metal complexes are biologically active. Notably, the copper complex displayed the strongest antibacterial effect, likely due to copper’s essential biological role.

First-Principles Simulation of Anharmonic and Anisotropic Vibrations of Glycinate on Copper
Alexander D. Ievins - ,
Marco Sacchi - , and
Stephen J. Jenkins *
This publication is Open Access under the license indicated. Learn More
Molecular vibrations within a hydrogen-bonded network are expected to be significantly anharmonic and hence poorly described by conventional normal-mode analysis. Moreover, the rather flat potential energy landscapes experienced in such cases imply sampling of several local-energy minima, casting further doubt upon the standard methodology. Both difficulties may be overcome through first-principles molecular dynamics, used here to obtain vibrational spectra and thermal ellipsoids for glycinate adsorbed on copper. Vibrational anisotropy and signatures of hydrogen bonding are highlighted and discussed.
February 12, 2025

Thermostability and Activity Improvements of PETase from Ideonella sakaiensis
Jansen Stevensen - ,
Rifqi Zahroh Janatunaim - ,
Aisy Humaira Ratnaputri - ,
Safero Hedi Aldafa - ,
Resmila Rachelisa Rudjito - ,
Dwi Hadi Saputro - ,
Sony Suhandono - ,
Rindia Maharani Putri - ,
Reza Aditama - , and
Azzania Fibriani *
This publication is Open Access under the license indicated. Learn More
Polyethylene terephthalate (PET), a widely used plastic, is a significant environmental pollutant due to its persistence. While the PET-degrading enzyme PETase from Ideonella sakaiensis offers promising solutions, its limited activity at higher temperatures hinders its practical application. This study aimed to enhance the PETase performance through protein engineering. We introduced multiple amino acid substitutions to the wild-type I. sakaiensis PETase to improve its thermostability, substrate binding, and catalytic activity. Several potential mutant IsPETases were generated using computational design and evaluated in silico. The selected mutant was then produced in E. coli BL21(DE3). Finally, the catalytic activity of the purified mutant IsPETase was examined in vitro using p-nitrophenyl butyrate and PET substrates. IsPETaseMT has been confirmed to be catalytically active and more thermostable with a maximum temperature reaching 60 °C and the Tm value increasing up to 15.3 °C compared to the wild-type PETase, IsPETaseWT. IsPETaseMT also showed better degradation toward the PET plastic film in comparison to IsPETaseWT. Thus, these findings demonstrate successful protein engineering to create a more robust PETase for potential plastic waste management applications.

Naphthalene peri-Diselenide-Based BODIPY Probe for the Detection of Hydrogen Peroxide, tert-Butylhydroperoxide, Hydroxyl Radical, and Peroxynitrite Ion
Babli Chhillar - ,
Nikhil Sodhi - ,
Rajni Kadian - ,
Eliane Ribeiro Neres - ,
Manisha Yadav - ,
Manisha Kundu - ,
Vinutha K. Venkatareddy - ,
Rajeswara Rao Malakalapalli - ,
Jamal Rafique *- ,
Sumbal Saba *- , and
Vijay P. Singh *
This publication is Open Access under the license indicated. Learn More
Dimethoxynaphthalene peri-diselenide-based BODIPY (4,4-difluoro-4-bora-3a,4a-diaza-s-indacene) probe has been synthesized. The probe demonstrated selectivity and sensitivity for hydrogen peroxide (H2O2) and tert-butylhydroperoxide (t-BuOOH), hydroxyl radical (•OH), and peroxynitrite ion (ONOO–) detection and reversibility upon treatment with glutathione. The limits of detection of the probe were observed to be 0.40 μM for H2O2, 0.41 μM for t-BuOOH, 0.95 μM for •OH, and 0.46 μM for ONOO–, respectively. A proposed mechanism for the “turn-on” event has been suggested and corroborated by spectroscopic and computational data. It has been proposed that electron transfer occurred from the Se center to the BODIPY moiety, followed by the photoinduced electron transfer (PET) mechanism.

Electrical Properties of Schottky Devices from HfO2 and ZnO/HfO2 Thin Films: Morphological, Structural, and Optical Investigations
Ayten Seçkin *- and
Haluk Koralay
This publication is Open Access under the license indicated. Learn More
The structural and electronic properties of thin films are crucial for the performance of heterojunction diodes, which are key components in modern electronic devices. Optimizing these properties through advanced materials and fabrication techniques is an area of significant research, particularly in reducing leakage currents and enhancing device reliability. This study investigates the structural characteristics of a monolayer HfO2 and a double layer ZnO/HfO2 interface layer. This research specifically examines the impact of an HfO2 interface layer on the current transport properties of n-ZnO/p-Si heterojunction diodes, because understanding the current transport mechanisms in ZnO and HfO2 thin films, especially in relation to reducing defects and leakage currents, presents a challenge. Current–voltage characterization reveals that these diodes, grown by sol–gel spin coating. exhibit current transport behavior consistent with tunneling, with exponential trap distributions contributing under high voltage bias conditions. A thermionic emission (TE) mechanism is observed at low voltages (V < 0.4 V), followed by space-charge limited conduction (SCLC) at medium voltages (V < 0.5 V), and a trap charge limited current (TCLC) mechanism at high voltages (V > 1 V) in the dark forward current–voltage characteristics. The incorporation of the n-ZnO/HfO2/p-Si structure significantly reduces leakage currents associated with defects. These findings advance the understanding of ZnO/HfO2-based heterojunction diodes and pave the way for their potential application in more efficient electronic devices. The X-ray diffraction (XRD) spectra have revealed that all films crystallize in the hexagonal wurtzite structure. Structural parameters such as crystallite size, dislocation density, and microstrain in the crystal structure have been calculated. The coating thicknesses and elemental distributions of thin-film samples were determined from Field emission scanning electron microscopy (FE-SEM) images obtained from both surface and cross-sectional views. The energy band gaps of HfO2 and ZnO/HfO2 thin films were determined using absorption measurements obtained with a ultraviolet (UV) spectrophotometer. The surface roughness and topography information on thin-film samples were determined from Atomic force microscopy (AFM).

Effects of Modified Formulations and Inerting Measures on Dust Explosion Propagation of Powder Coating
Haishun Xu *- and
Jie Mu
This publication is Open Access under the license indicated. Learn More
This study investigates the effects of modified formulations (particle size, aluminum flake addition) and inerting measures (oxygen reduction) on the explosion propagation of coating powder by using visual experiments. We found a direct correlation between reduced particle size, the addition of aluminum flakes, and increased explosion risk. While reducing the oxygen content effectively slows flame propagation and combustion rate, its influence is modulated by particle size and composition. Notably, smaller particles exhibit slower flame propagation under low-oxygen conditions. The addition of aluminum flakes accelerates combustion, requiring a lower oxygen content for effective inerting. Our comprehensive evaluation of combustion rates suggests an oxygen concentration below 15% for optimal inerting.

Inspecting the Triazole Scaffold as Powerful Antifibril Agents against 2N4R Tau and α-Synuclein Aggregates
Ahmed A. Elbatrawy - ,
Taiwo A. Ademoye - ,
Heba Alnakhala - ,
Arati Tripathi - ,
Xiongwei Zhu - ,
Germán Plascencia-Villa - ,
George Perry - ,
Ulf Dettmer - , and
Jessica S. Fortin *
This publication is Open Access under the license indicated. Learn More
Alzheimer’s (AD) and Parkinson’s (PD) disease are neurodegenerative disorders that are considered to be a significant global health challenge due to their increasing prevalence and profound impact on both individuals and society. These disorders are characterized by the progressive loss of neuronal function, leading to cognitive and motor impairments. A key pathological feature of AD and PD is the abnormal accumulation of misfolded proteins within the brain. In AD, amyloid-beta aggregates into plaques, while tau proteins form neurofibrillary tangles (NFTs). Parkinson’s disease, on the other hand, is marked by the accumulation of α-synuclein (α-syn) in the form of Lewy bodies (LBs). These protein aggregates are involved in neuronal dysfunction and neurodegeneration, contributing to disease progression. Research efforts are increasingly focused on identifying small molecules that can simultaneously target multiple pathological processes, offering the potential to not only alleviate symptoms but also modify the progression of neurodegeneration. Herein, a novel group of triazole-based compounds was designed and synthesized to curtail the aggregation of α-syn and tau proteins, which are closely linked to the physiopathology of PD and AD, respectively. A thioflavin T (ThT) fluorescence assay was used to measure fibril formation and assess the antiaggregation effects of various compounds. To further validate these findings, transmission electron microscopy (TEM) was employed as a direct method to visualize the impact of these compounds on fibril morphology. Inhibition of oligomer formation was evaluated using photoinduced cross-linking of unmodified proteins (PICUP), enabling the detection of early protein aggregation events. During fibril formation assays, three compounds (3e, 4b, 4d) demonstrated superior inhibitory activity as assessed by ThT fluorescence and TEM imaging. Subsequent evaluations, which included tests for antioligomer, anti-inclusion, and disaggregation effects identified compound 4d as the most promising candidate overall.

5-Fluorouracil- and Sesamol-Loaded Transliposomal Gel for Skin Cancer: In Vitro, Ex Vivo, and Dermatokinetic Evaluation
Samreen Jahan - ,
Niha Sultana - ,
Asad Ali - ,
Nasr A. Emad - ,
Perwez Alam - ,
Mohd. Mujeeb - ,
Mohd. Aqil *- , and
Asgar Ali *
This publication is Open Access under the license indicated. Learn More
This study explores a novel approach to managing skin conditions through a combination therapy utilizing a phospholipid-enriched edge activator-based nanoformulation. 5-Fluorouracil (5-FU)- and sesamol (SES)-loaded transliposomes (FS-TL) were developed using a thin film hydration method and optimized using Box-Behnken Design. FS-TL characterization indicated a vesicle size of 165.6 ± 1.1 nm, polydispersity index of 0.28 ± 0.01, and a zeta potential of −33.17 ± 0.9 mV, and the percent entrapment efficiencies for 5-FU and SES were found to be 63.16 ± 1.07% and 75.60 ± 3.68%, respectively. The drug loading percents for 5-FU and SES were found to be 5.87 ± 0.099% and 7.03 ± 0.34%, respectively. The morphological studies exhibit the distinctive spherical shape of the nanoformulation. The in vitro drug release demonstrated sustained release with 82.52 ± 1.2% and 86.28 ± 1.3% releases for 5-FU and SES, respectively. The ex vivo skin permeation exhibited 81.04 ± 2.1% and 78.03 ± 1.7% for 5-FU and SES. Confocal laser microscopy scanning (CLSM) revealed a deeper formulation penetration (30.0 μm) of excised mice skin membranes than for a standard rhodamine solution (10.0 μm). The dermatokinetic investigation revealed that FS-TL gel has significantly higher concentrations of 5-FU and SES (p < 0.001). The efficacy of FS-TL (p < 0.05) in eradicating the A431 melanoma cell line was satisfactory. These findings suggest the potential of FS-TL formulation over conventional approaches in skin cancer management.

Bioformulation-Mediated Response of Kalmegh (Andrographis paniculata Wall. ex Nees, Family Acanthaceae) for Growth, Yield, and Quality
Pavan Gowda M - ,
Amit B. Sharangi *- ,
Safia Obaidur Rab - ,
Mohd Saeed - ,
Nadiyah M. Alabdallah - , and
Samra Siddiqui
This publication is Open Access under the license indicated. Learn More
A pot culture experiment with nine treatments and three separate replications was established in a completely randomized design (CRD). It was evaluated at Bidhan Chandra Krishi Viswavidyalaya (Agricultural University) in Mohanpur, WB, India, for 2 years in a row from January to June in 2021 and 2022. The experiment comprising nine bioformulation treatments, namely, T1: recommended dose of fertilizer (RDF, 20 t FYM + 75:75:50 kg NPK ha–1), T2: farmyard manure (FYM) @ 20 t ha–1, T3: T2 + 3% panchagavya, T4: T2 + 6% panchagavya, T5: T2 + 9% panchagavya, T6: T2 + 5% jeevamrutha, T7: T2 + 7.5% jeevamrutha, T8: T2 + 10% jeevamrutha, and T9: control (no nutrients and bioformulations), was evaluated for the growth, quality, and yield of kalmegh along with the study of soil characteristics for two consecutive years. Pooled results revealed that T5 had the highest values for plant height (74.45 cm), plant spread (36.36 cm2), primary (26.26) and secondary (29.18) branch number per plant, number of leaves (94.01) and leaf area (559.50 cm2) per plant, fresh (42.94 g) and dry (18.85 g) herbage yield per plant, total chlorophyll (4.392 mg g–1), and total andrographolides (2.925%). Out of these, plant height (73.39 cm), primary branch number per plant (25.61), leaf parameters (89.46; 530.83 cm2), fresh and dry herb yields (42.00 g and 18.16 g per plant, respectively), and total chlorophyll and andrographolides (3.294 mg g–1 and 2.802%, respectively) were on par with T4. Soil organic carbon (0.84%), available N (274.88 kg ha–1), P (31.72 kg ha–1), and K (293.87 kg ha–1), total count of bacteria (242.50 × 105 CFU g–1 dry soil), fungi (191.33 × 104 CFU g–1 dry soil), and actinomycetes (199.17 × 105 CFU g–1 dry soil) in soil after harvest were the highest in T5, followed by T4. So, the use of 9% panchagavya or 6% panchagavya in organically grown kalmegh will sustain crop production by improving soil health.

Structure–Activity Relationships and Biological Insights into PSMA-617 and Its Derivatives with Modified Lipophilic Linker Regions
Martin Schäfer - ,
Ulrike Bauder-Wüst - ,
Mareike Roscher - ,
Lucia Motlová - ,
Zsófia Kutilová - ,
Yvonne Remde - ,
Karel D. Klika - ,
Jürgen Graf - ,
Cyril Bařinka - , and
Martina Benešová-Schäfer *
This publication is Open Access under the license indicated. Learn More
PSMA-617 is recognized as a benchmark ligand for prostate-specific membrane antigen (PSMA) owing to its broad utilization in prostate cancer (PCa) targeted radionuclide therapy. In this study, the structure–activity relationships (SAR) of PSMA-617 and two novel analogs featuring modified linkers were investigated. In compounds P17 and P18, the 2-naphthyl-l-Ala moiety was replaced with a less lipophilic 3-styryl-l-Ala moiety while the cyclohexyl ring in P18 was replaced with a phenyl group. The first ever crystal structure of the PSMA/PSMA-617 complex reported here revealed a folded conformation of the PSMA-617 linker while for the PSMA/P17 and PSMA/P18 complexes, the extended orientations of the linkers revealed linker flexibility within the PSMA cavity, a change in binding that can be exploited for the structure-guided design of PSMA-targeting agents. Despite structural differences from PSMA-617, the analogs maintained high PSMA inhibition potency, cellular binding, and internalization. In vivo biodistribution studies revealed comparable tumor uptake across all three compounds with P18 displaying higher spleen accumulation, likely due to phenyl ring lipophilicity. These SAR findings provide a strategic framework for the rational design of PSMA ligands, paving the way for the development of next-generation theranostic agents for PCa.

Room-Temperature Perovskite Phase Transition of CsPbI3 for PV Manufacturing on Flexible Substrates
Yifan Liu - ,
Xuan Li - ,
Levon Abelian - ,
Chun Hei Lau - ,
Zeyin Min - ,
Yuying Hao *- , and
Stoichko Dimitrov *
This publication is Open Access under the license indicated. Learn More
Printing perovskite films typically involves a high-temperature treatment exceeding 150 °C, which limits the manufacturing of flexible devices. All inorganic CsPbI3 perovskite is particularly promising for commercialization due to its high thermal stability. Herein, we discovered that when using DMF precursors containing CsI and HPbI3 for fabricating CsPbI3 films, an isopropanol (IPA) antisolvent bath immersion treatment of the wet films can enable a direct and rapid formation of optically active perovskite black phases at room temperature without annealing. In situ photoluminescence and in situ transmission techniques were employed to monitor and characterize the transition from the wet film to the final perovskite phase. It can be concluded that the relatively fast nucleation and slow grain growth during the IPA-bath treatment result in films with small grains and pronounced pinholes on the surface. Furthermore, FTIR, Raman, and NMR techniques were used to investigate changes in the chemical bonds. The characterization results revealed that the hydrogen in HPbI3 can form a chemical bond with the oxygen in DMF, resulting in mutual attraction. As DMF is extracted by IPA, the DMF molecule simultaneously induces the hydrogen to leave its original position, and then free cesium easily fills the vacancy left by hydrogen, forming the black-phase CsPbI3 perovskite. This finding reveals the mechanism of the room-temperature phase transition of CsPbI3 facilitated by IPA post-treatment, and it explains why the use of HPbI3 instead of PbI2 in the precursor solution effectively lowers the reaction energy barrier for CsPbI3 in previous works.

Surface Engineering of the Encapsulin Nanocompartment of Myxococcus xanthus for Cell-Targeted Protein Delivery
Sac Nicté Gómez-Barrera - ,
Willy Ángel Delgado-Tapia - ,
Aquetzali Estefanía Hernández-Gutiérrez - ,
Maribel Cayetano-Cruz - ,
Carmen Méndez - , and
Ismael Bustos-Jaimes *
This publication is Open Access under the license indicated. Learn More
Encapsulin nanocompartments (ENCs), or simply encapsulins, are a novel type of protein nanocage found in bacteria and archaea. The complete encapsulin systems include protein cargoes involved in specific metabolic tasks. Cargoes are selectively encapsulated due to the presence of a specific cargo-loading peptide (CLP). However, heterologous proteins fused to the CLP have also been successfully encapsulated, making encapsulins a very promising system for protein-carrying and delivery. Nevertheless, for precise cell or tissue delivery, encapsulins require the addition of tagging peptides or proteins. In this study, the external surface of the Myxococcus xanthus ENC (MxENC) was analyzed and modified to carry the bioorthogonal conjugation peptide (SpyTag) to further decorate the MxENCs with any targeting protein previously fused to the SpyTag orthogonal pair, the SpyCatcher protein. The structural analysis of MxENC led to the selection of the surface loop 155–159 and the C-terminus of the encapsulin shell protein (EncA) for the genetic fusion of the SpyTag peptide. The engineered EncA forms retained the competence for self-assembly into ENCs. To provide cellular specificity, the PreS121–47 hepatocyte-targeting peptide, genetically fused to the SpyCatcher protein, was successfully conjugated to both engineered versions of the MxENC. The modified nanocompartments underwent comprehensive characterization for stability, cargo loading, cellular uptake, and cargo release in HepG2 cells, demonstrating their potential as protein-delivery vehicles. These results provide valuable insights into the design and customization of nanocompartments, opening up possibilities for improved drug delivery applications in biotechnology and nanomedicine.

Secondary Metabolite Biosynthesis Potential of Streptomyces Spp. from the Rhizosphere of Leontopodium nivale Subsp. alpinum
Anna Vignolle - ,
Martin Zehl - ,
Rasmus H. Kirkegaard - ,
Gabriel A. Vignolle - , and
Sergey B. Zotchev *
This publication is Open Access under the license indicated. Learn More
Bacteria of the phylum Actinomycetota, particularly those of the genus Streptomyces, are prolific producers of secondary metabolites (SMs), many of which have been developed into antibiotics, immunosuppressants, and cancer therapeutics. With high rediscovery rates, the attention has shifted to Streptomyces from unique ecological niches for the discovery of new SMs. The plant rhizosphere is one such niche, characterized by complex chemical interactions between the plant and its rhizobiome, which can elicit the production of SMs in Streptomyces. In the present study, 18 Streptomyces strains were previously isolated from the rhizosphere of the rare alpine medicinal plant Leontopodium nivale subsp. alpinum were investigated for their capacity to produce secondary metabolites. Genomes of these strains were analyzed for the presence of SM biosynthetic gene clusters (BGCs). In total, 551 BGCs were detected, of which 217 could not be linked to known SMs. These isolates were cultivated in different media known to support the production of SMs, and 15 out of the 54 methanolic extracts from these cultures exhibited antimicrobial activities. Subsequent liquid chromatography–mass spectrometry analyses of the bioactive extracts led to a putative identification of 69 known SMs as well as 16 potentially new molecules. The results of this study may provide a basis for the discovery of unique molecules with the potential to be developed as drugs against a variety of human diseases.

Characterization of Polycyclic Aromatic Hydrocarbons in a Shale Strata Profile from the First Member of the Upper Cretaceous Qingshankou Formation in the Sanzhao Sag, Songliao Basin, NE China
Fei Xiao *- ,
Jianguo Yang - ,
Yulai Yao *- ,
Shichao Li - ,
Yiming Huang - , and
Xiaoyong Gao
This publication is Open Access under the license indicated. Learn More
The first member of the Upper Cretaceous Qingshankou Formation (K2qn1) stands as the most significant source rock layer in the Songliao Basin, concurrently serving as the principal target for shale oil exploration. Polycyclic aromatic hydrocarbons (PAHs), as one of the main components of soluble organic matter in mudstone and shale, are of significant importance for revealing the hydrocarbon generation mechanisms in source rocks and the formation conditions of shale oil. However, systematic research on PAHs in the K2qn1 layer of the Songliao Basin has not yet been conducted. Our study concentrated on a comprehensive set of 34 rock core samples, covering the entire K2qn1 layer, retrieved from the SYY3 well in the Sanzhao Sag of the northern Songliao Basin. The geochemical characteristics of a diverse range of PAHs were meticulously assessed through gas chromatography–mass spectrometry (GC–MS). Meanwhile, this study preliminarily discussed possible influential factors on the formation of alkylated PAHs (a-PAHs) and the isomerization of parent PAHs (p-PAHs) in our samples. The results revealed that PAHs predominantly consist of the phenanthrene, naphthalene, and chrysene series, trailed by the pyrene, fluorene, dibenzothiophene, and benzopyrene series. In contrast to the lower unit (>2015.00 m) of the K2qn1 layer, the upper unit (<2015.00 m) exhibits generally lower PAH concentrations and reduced levels of dibenzothiophene series, implying lower biological productivity and more oxidized sedimentary waters. The upper unit exhibits a higher content of 1,2,5-trimethylnaphthalene, 1,2,5,6-tetramethylnaphthalene, retene, pyrenes, fluoranthene, benzopyrenes, and benzofluoranthene, suggesting elevated levels of contributions from terrestrial higher plants. Maturity parameters of alkyl naphthalene and methylphenanthrene, along with vitrinite reflectance (Ro), indicate a close maturity in both units. Most of the a-PAHs/p-PAH ratios are higher in the lower unit than in the upper unit, indicating more pronounced alkylation. The ratios of p-PAH isomers, including benzo[b]fluorene/benzo[a]fluorene, benzo[a]pyrene/benzo[e]pyrene, and benzo[a]anthracene/chrysene, exhibit a vertical distribution pattern similar to the a-PAHs/p-PAH ratios, indicating that less stable p-PAH isomers are more prevalent in the lower unit. By comparing the a-PAHs/p-PAH ratios and the ratios of p-PAH isomers with conventional geochemical parameters of saturated hydrocarbons, it was preliminarily revealed that the catalytic effects of clay minerals, along with fluctuating biological inputs, can substantially affect PAH alkylation and p-PAH isomerization. Sediment reductivity slightly enhances PAH alkylation without obviously impacting p-PAH isomerization, and salinity shows no significant effect on these processes. The above insights offer molecular geochemical evidence of PAHs, which aids in understanding the heterogeneity of the K2qn1 source rock, facilitates oil source correlation, and optimizes the selection of sweet spots within shale oil formations.

SnO2/MWCNTs Nanostructured Material for High-Performance Acetone and Ethanol Gas Sensors
Mikayel Aleksanyan - ,
Artak Sayunts *- ,
Gevorg Shahkhatuni - ,
Zarine Simonyan - ,
Davit Kananov - ,
Emma Khachaturyan - ,
Rima Papovyan - ,
Alena Michalcová - , and
Dušan Kopecký
This publication is Open Access under the license indicated. Learn More
This work presents a novel nanostructured material SnO2/multiwalled carbon nanotubes (MWCNTs) as a sensing film for the detection of acetone and ethanol vapors. The fabrication of SnO2/MWCNT chemoresistive sensors demonstrates a cost-effective hydrothermal method using a centrifugation technique. The material investigation of the synthesized SnO2/MWCNTs nanocomposite represents various techniques, such as scanning electron microscopy (SEM), transmission electron microscopy (TEM), energy-dispersive X-ray (EDX) elementary analysis, EDX mapping, and X-ray diffraction (XRD) analysis. The SnO2/MWCNTs sensor exhibits rapid response/recovery behavior toward acetone (53/5 s) and ethanol (86/3 s) while showing satisfactory values of responsiveness (Sact = 90.5 and Setn = 21, n = 100 ppm). The low detection limit of these vapors is assigned a concentration of 1 ppm, where discernible responses are elicited. Thus, the SnO2/MWCNTs sensor production efforts have yielded a high-end volatile organic compound (VOC) detector, highly suitable for human technological and engineering activity.

Sprayable Biocide-Free Polyurethane Paint that Reduces Biofouling and Facilitates Removal of Pathogenic Bacteria from Surfaces
Lawrence M. Chen - ,
La’Darious J. Quinn - ,
Jordan T. York - ,
Thomas J. Polaske - ,
Alexandra E. Nelson - ,
Visham Appadoo *- ,
Cornelius O. Audu *- ,
Helen E. Blackwell *- , and
David M. Lynn *
This publication is Open Access under the license indicated. Learn More
The ability to prevent bacterial adhesion on surfaces and to facilitate the removal of bacteria once they have already contaminated or colonized a surface is important in a broad range of fundamental and applied contexts. The work reported here sought to characterize the physicochemical properties of a family of biocide-free hydrophobic polyurethane coatings containing polysiloxane segments and evaluate their ability to mitigate bacterial fouling and/or facilitate subsequent surface cleaning after exposure to pathogenic bacteria. We developed benchtop microbiological assays to characterize surface fouling and subsequent removal of bacteria after repeated (i) short-term intermittent physical contact with and (ii) longer-term continuous flow-based contact with liquid growth media containing either S. aureus or E. coli, two common Gram-positive or Gram-negative bacterial pathogens, respectively. Characterization of fouled and cleaned surfaces using fluorescence microscopy and standard agar-based plaque assays revealed significant differences in both reductions in initial fouling and subsequent cleanability after gentle rinsing with water. These differences correlated to differences in the surface properties of these materials (e.g., hydrophobicity and contact angle hysteresis), with coatings exhibiting lower contact angle hysteresis generally having the greatest antibiofouling and easy-to-clean properties. Our results suggest that these biocide-free, siloxane-containing polyurethane-based clearcoat materials show significant promise for the mitigation of surface fouling and bacterial adhesion, which could prove useful in a range of commercial applications, including in “high touch” environments where microbial contamination is endemic.

Angiotensin II-Induced Hypertrophy in H9c2 Cells Reveals Severe Cytotoxicity of Graphene Oxide
Estefanía Luna-Figueroa - ,
Judith Bernal-Ramírez - ,
Eduardo Vázquez-Garza - ,
Lázaro Huerta-Arcos - ,
Gerardo García-Rivas *- , and
Flavio F. Contreras-Torres *
This publication is Open Access under the license indicated. Learn More
This study investigates the differential cytotoxicity of reduced graphene oxide (RGO) and graphene oxide (GO) particles using an angiotensin II (Ang II)-induced hypertrophy model in H9c2 cells. Herein, GO particles were synthesized from graphite, and subsequent reduction was carried out to obtain RGO particles. To ensure a thorough assessment of particle size, functionalization, and purity, the particles were characterized by using UV–vis absorbance spectroscopy, dynamic light scattering, X-ray photoelectron spectroscopy, FTIR spectroscopy, Raman spectroscopy, and scanning electron microscopy. Comprehensive characterization revealed that the transformation from GO (∼21.6% content of oxygen) to RGO (∼13.3% content of oxygen) results in an enrichment in the proportion of sp2 carbon. Additionally, rat cardiac myoblasts of the H9c2 cell line were subjected to Ang II to induce cellular hypertrophy, leading to cytoskeleton remodeling, increased cardiac myocyte surface area, extracellular matrix alterations, and collagen type 1a upregulation. To evaluate cytotoxicity, H9c2 cells were treated with RGO and GO suspensions at concentrations ranging from 1 to 10,000 μg/mL, and metabolic viability was assessed in both concentration- and time-dependent assays. GO and RGO reduced the viability of H9c2 cells; however, the metabolic viability assays showed that the half-maximal inhibitory concentration (IC50) values for GO and RGO were significantly lower in hypertrophic cardiomyocytes, with GO exhibiting an IC50 of 12.6 ± 10.7 μg/mL and RGO exhibiting an IC50 of 86.3 ± 12.9 μg/mL, compared to control cells (676.0 ± 80.3 μg/mL for GO and 152.9 ± 40.1 μg/mL for RGO). These results demonstrate that under hypertrophic conditions, there is a significant increase of cytotoxicity for GO (50-fold increase) in comparison to RGO (1.7-fold increase). It was demonstrated that GO particles create a pro-oxidative environment that ultimately leads to mechanistic impairments and cell death. Vulnerable populations predisposed to cardiac damage may be at increased risk of experiencing toxicity caused by the use of GO particles in potential bioapplications.

Structural Determinants of Oxantel Analogs Reveal Modulatory Selectivity of α3β2 and α4β2 Neuronal Nicotinic Acetylcholine Receptors
Francesco Bavo - ,
Lucy Chechik - ,
Khoa Huynh - ,
Anna Kolanowski - ,
Avery Richardson - ,
Sydney Tardrew - ,
Nipun Basrur - ,
Mark M. Levandoski *- , and
Bente Fro̷lund *
This publication is Open Access under the license indicated. Learn More
Nicotinic acetylcholine receptors (nAChRs), ligand-gated ion channels involved in key physiological processes, show pharmacological diversity across receptor subtypes and species. The structurally similar anthelmintic compounds pyrantel, morantel, and oxantel differentially affect the α3β2 and α4β2 nAChR subtypes. Mutation analysis located the modulator binding sites to β(+)/α(−) interface pockets, homologous to the orthosteric agonist sites. We present here the synthesis and pharmacological characterization of 10 oxantel analogs with various phenyl substituents, planarity, and N-methylation, thereby elucidating the structural determinants of nAChR allosteric modulation by oxantel. Two-electrode voltage-clamp in Xenopus laevis oocytes expressing α3β2 and α4β2, respectively, revealed that selectivity and pharmacological profiles were most severely affected by the position of the hydroxy group (meta in oxantel) and the nature of the phenyl substituent. Oxantel is a PAM for α3β2 receptors, with EC50 = 3.9 μM and Emax = 1.98 (relative to ACh alone, EC50 = 3.4 μM), but a NAM for α4β2 receptors, with EC50 = 200 μM and Emax = 0.75 (relative to ACh alone, EC50 = 1.1 μM). Examples of large changes in modulatory activity of the analogs include the o–OH in 2a, resulting in a α3β2-selective PAM (EC50 = 0.061 μM and Emax = 2.08), and the p–OH in 2c elucidated stricter requirement for activity at α3β2 (EC50 = 5.8 μM and Emax = 1.01) compared to α4β2 (EC50 = 96 μM and Emax = 0.88). These results, rationalized by in-silico docking studies, highlight distinct analog selectivity between the two subtypes and fine-tuning their pharmacological profiles.

In Situ Application of Berberine-Loaded Liposomes on the Treatment of Osteomyelitis
Siting Wang - ,
Tianlong Zhao - ,
Yuping Sun - ,
Sipan Li - ,
Danya Lu - ,
Mengmeng Qiu - ,
Baofei Yan - ,
Jingwen Yang - ,
Zhitao Shao - ,
Yuqi Yin - ,
Shaoguang Li *- , and
Tingming Fu *
This publication is Open Access under the license indicated. Learn More
Osteomyelitis is a major challenge in global healthcare, as it requires the simultaneous management of bone defects and bacterial infections, which poses considerable difficulties for orthopedic clinicians. In this study, we developed berberine liposome-modified bone cement specifically aimed at treating osteomyelitis induced by Staphylococcus aureus. We characterized the physical properties of this modified bone cement, conducted in vitro antibacterial assays to evaluate its efficacy in eradicating Staphylococcus aureus biofilm, established an in vivo rat model of osteomyelitis, and performed histopathological assessments alongside micro-CT analysis of bone parameters. The results indicated that the berberine liposome-modified bone cement exhibited favorable biodegradability and sustained-release characteristics, with a drug release rate of more than 90% within 14 days, while effectively eliminating bacterial biofilm with a biofilm eradication rate of up to 80% and facilitating bone repair with a bone volume fraction of 80%. This innovative treatment demonstrated both safety and efficacy in addressing tibial osteomyelitis in rats, thereby offering novel insights and methodologies for clinical interventions against osteomyelitis.

Dynamic Oligomerization Processes of Bacillus subtilis ClpP Protease Induced by ADEP1 Studied with High-Speed Atomic Force Microscopy
Fumihiro Ishikawa *- ,
Kanji Takahashi - ,
Akiko Takaya - ,
Genzoh Tanabe *- ,
Michio Homma - , and
Takayuki Uchihashi *
This publication is Open Access under the license indicated. Learn More
Bacterial ClpPs are a highly conserved family of serine proteases that associate with members of the AAA+ ATPase (ATPase associated with diverse cellular activities) family to degrade protein substrates. The antibiotic A54556 factor (ADEP1) induces uncontrolled proteolysis by forming an ATPase-independent ClpP-ADEP complex. Cryo-EM analysis of Bacillus subtilis ClpP (Bs-ClpP) has demonstrated that ADEP1 binding shifts the protease to an active extended conformation and opens its axial entry pores. However, the dynamic oligomerization processes of Bs-ClpP induced by ADEP1 remain unclear. In this study, we used a combination of biochemical studies and high-speed atomic force microscopy (HS-AFM) to reveal how ADEP1 affects the oligomerization states and protease activity of Bs-ClpP, inducing the active extended state and protease activity of Bs-ClpP. HS-AFM observations demonstrated that the Bs-ClpP tetradecamer (2R state) forms via a progression from monomers to oligomers and then from oligomers to heptamers (R state) in the presence of ADEP1. Our results suggest that ADEP1 binding to monomeric Bs-ClpP triggers conformational changes that facilitate Bs-ClpP oligomerization (R and 2R states) and activation.
Correction to “Structural Behavior of Minrecordite Carbonate Mineral upon Compression: Effect of Mg → Zn Chemical Substitution in Dolomite-Type Compounds”
David Santamaría-Pérez *- ,
Raquel Chuliá-Jordán - ,
Alberto Otero-dela-Roza - ,
Javier Ruiz-Fuertes - ,
Julio Pellicer-Porres - , and
Catalin Popescu
This publication is Open Access under the license indicated. Learn More
February 11, 2025

Toxicity of Pentachlorophenol Exposure on Male and Female Heteropneustes fossilis Investigated Using NMR-Based Metabolomics Approach
Sonam Singh - ,
Sachin Yadav - ,
Radha Chaube *- , and
Dinesh Kumar *
This publication is Open Access under the license indicated. Learn More
Pentachlorophenol (PCP) is one of the most common chlorophenols utilized in numerous industrial processes, including the production of dyes, pesticides, wood preservatives, disinfectants, antiseptics, and medicines because it has fungicidal and bactericidal characteristics. Previous studies on catfish (Heteropneustes fossilis) revealed that PCP acts as a potent endocrine disruptor and also causes behavioral changes in a concentration-dependent manner. However, the toxicological effects of PCP have not been compared between male and female catfish. The present study aims to investigate the toxic effects of PCP on catfish through histopathological changes, oxidative stress, and serum metabolomics after 60 days of exposure. Chronic exposure to sublethal concentrations of PCP resulted in significant histopathological alterations in the liver and gonad, including leukocyte infiltration, hepatocyte degeneration, follicular layer dissolution, and abnormal sperm distribution. Increased levels of lipid peroxidation and hydrogen peroxide, along with decreased antioxidant enzyme activity, were observed in PCP-exposed groups. A 1H NMR-based metabolomics approach was employed to investigate the toxic effects of PCP on catfish serum, revealing alterations in various metabolites, including amino acids, organic acids, glucose, cholesterol, and neurotransmitters, in a dose-dependent manner. Multivariate partial least-squares discriminant analysis (PLS-DA) identified metabolic changes associated with oxidative stress, disruption in hormone synthesis and reproduction, disturbance in osmoregulation and membrane stabilization, energy metabolism disorder, amino acid metabolism disorder, and neurotransmitter imbalance in PCP-exposed catfish. This study demonstrates the efficacy of metabolomics in elucidating the toxicity and underlying mechanisms of wood preservatives like PCP, providing valuable insights for risk assessment in toxicology research. Overall, these findings contribute to our understanding of the toxicological effects of PCP exposure on aquatic organisms and highlight the potential of histology, oxidative stress, and metabolomics in assessing environmental contaminants’ risks.

Long-Chain Cyclic Arylguanidines as Multifunctional Serotonin Receptor Ligands with Antiproliferative Activity
Przemysław Zaręba *- ,
Anna K. Drabczyk - ,
Artur Wnorowski - ,
Maciej Maj - ,
Patryk Rurka - ,
Katarzyna Malarz - ,
Gniewomir Latacz - ,
Krystyna Nędza - ,
Krzesimir Ciura - ,
Katarzyna Ewa Greber - ,
Anna Boguszewska-Czubara - ,
Paweł Śliwa - , and
Julia Kuliś
This publication is Open Access under the license indicated. Learn More
Recent investigations have shown serotonin’s stimulatory effect on several types of cancers and carcinoid tumors. Nowadays there has been a significant increase in interest in 5-HT7 and 5-HT5A receptors in the context of cancer treatment. The possible role of 5-HT6R in the pathogenesis and progression of glioma remains an interesting and relatively unexplored issue. We developed a new group of long-chain 2-aminoquinazoline sulfonamides as new multifunctional serotonin receptor ligands, focused on 5-HT6R. The chosen group was further evaluated for antiproliferative effects on 1321N1 astrocytoma cells, along with U87MG, U-251, and LN-229 glioblastoma cell lines. Certain compounds were subjected to in vitro absorption, distribution, metabolism, excretion, and toxicity (ADMET) testing, for assessing factors such as lipophilicity, plasma protein binding, phospholipid affinity, potential for drug–drug interactions (DDI), membrane permeability (PAMPA), metabolic stability, and hepatotoxicity. Additionally, in vivo testing was performed using the Danio rerio model. The developed group includes the selective 5-HT6R antagonist PP 15, dual ligand for 5-HT1AR/5-HT6R PP 13, and dual ligand for 5-HT5AR/5-HT6R PP 10. The use of multifunctional ligands was associated with high anticancer activity both against selected glioma cell lines and other cancers (IC50 < 25 μM).

Single-Photon DNA Photocleavage up to 905 nm by a Benzylated 4-Quinolinium Carbocyanine Dye
Effibe O. Ahoulou - ,
Aikohi Ugboya - ,
Victor Ogbonna - ,
Kanchan Basnet - ,
Maged Henary *- , and
Kathryn B. Grant *
This publication is Open Access under the license indicated. Learn More
This paper describes the DNA interactions of near-infrared (NIR) benzylated 4-quinolinium dicarbocyanine dyes containing a pentamethine bridge meso-substituted either with a bromine (4) or hydrogen (5) atom. In pH 7.0 buffered aqueous solutions, the 4-quinolinium dyes absorb light that extends into the near-infrared range up to ∼950 nm. The unique direct strand breakage of pUC19 DNA that is sensitized by irradiating either dicarbocyanine with an 850 nm LED laser constitutes the first published example of DNA photocleavage upon single-photon chromophore excitation at a wavelength greater than 830 nm. Brominated dye 4, which is more stable than and achieves DNA strand scission in higher yield than its hydrogen-bearing counterpart 5, cleaves plasmid DNA under 830 and 905 nm laser illumination. The addition of increasing amounts of DNA to aqueous pH 7.0 solutions converted an aggregated form of dye 4 to a monomer with bathochromic absorption that overlaps all three laser emission wavelengths. No induced circular dichroism and fluorescence signals were detected when DNA was present, pointing to possible external binding of the dye to the DNA. Experiments employing radical-specific fluorescent probes and chemical additives showed that brominated dye 4 likely breaks DNA strands by photosensitizing hydroxyl radical production. Micromolar concentrations of the dye were relatively nontoxic to cultured Escherichia coli cells in the dark but dramatically reduced survival of the cells under 830 nm illumination. As NIR light wavelengths deeply penetrate biological tissues, we envisage the future use of carbocyanine dyes as a sensitizing agent in phototherapeutic applications.

Rapid, Economical Detection of Helicobacter pylori Using Gold Colloidal Nanoparticle Biosensors
Jiaye Jiang - ,
Mathias Charconnet - ,
Ana Galvez Vergara - ,
Shixi Zhang - ,
Yuhan Zhang - ,
Yu Liang - ,
Javier Zubiria - ,
Ane Sorarrain - ,
Jose M. Marimon - ,
Yuan Peng - ,
Lei Zhang *- , and
Charles H. Lawrie *
This publication is Open Access under the license indicated. Learn More
Nucleic acid tests (NAT), the gold standard diagnostic technology, play a crucial role in the prevention of infectious diseases. However, PCR, the current state-of-the-art NAT, is expensive, slow, and requires dedicated infrastructure and facilities. Therefore, there exists an urgent need to create alternative molecular diagnostic technologies. We describe the use of a gold colloidal nanobiosensor detection system that can specifically and sensitively detect the 16S rRNA gene of the worldwide gastric pathogen Helicobacter pylori. We demonstrate the systematic identification of oligonucleotide probe sequences according to secondary structure, binding energy, and homology search criteria. We selected three probe sequences that were used to evaluate the detection of a 120 nt synthetic analyte. Detection of this analyte resulted in a visual color change in the solution to a limit of detection (LOD) of 10 nM and by spectrophotometric means to 1 nM. Furthermore, we demonstrated that the system could detect clinical samples of H. pylori with a LOD of 5 × 105 copies/mL. The system displayed no cross-reactivity with potentially confounding bacterial pathogens. Importantly, we also demonstrated the ability of the detection system to detect clinical samples of H. pyloriwithout the requirement of a separate DNA extraction, allowing for a one-step detection system. In summary, we have created a simple-to-use, economical, rapid, sensitive, and specific alternative to PCR that could be useful in resource-limited settings to control the spread of infectious diseases.

Flexible Multilayer Plasmonic Films for Biosensing and Photoemitting Applications
Le Thi Quynh *- ,
Chang-Wei Cheng - , and
Shangjr Gwo
This publication is Open Access under the license indicated. Learn More
Flexible plasmon metasensor devices describe the use of multiple Ag/Al2O3/mica layers for tunable plasmonic resonances and are a promising research direction. Here, we report on a flexible Ag/Al2O3/mica multilayer platform and its excellent performance on flexible biosensors and photon-emitting devices. In our approach, muscovite (mica) was adopted as a single-crystal substrate due to its optical transparency and mechanical flexibility. The Ag/Al2O3/mica multilayer film is characterized by X-ray diffraction and transmission electron microscopy. Optical, plasmonic, and biosensing studies of Ag/Al2O3/mica multilayers are performed for detailed understanding. A combination of optical absorption, numerical simulations, and optical reflectance measurements has confirmed the biosensor performance. Two kinds of flexible plasmonic device applications are reported here, including (1) plasmonic biosensors with high refractive index sensitivities and (2) significantly enhanced spontaneous photoluminescence (PL) of monolayer tungsten disulfide (WS2) spectra. We found that the PL emission under 0.4 mm–1 curvature bending state increased to 16% compared to the unbent state and redshift of 60 meV/% strain in the emission of WS2 monolayer. Furthermore, the Ag/Al2O3/mica multilayer film displays robust stability and strong endurance up to a bending curvature of 0.4 mm–1. This study shows great potential to be used for biosensors and flexible optoelectronics.

Electrochemical Paper-Based Analytical Device (e-PAD) Using Immobilized Prussian Blue and Antibodies for the Diagnosis of Leishmania
Maurício Alberto Poletti Papi - ,
Cristiane Kalinke - ,
Carlos R. Soccol - ,
Vanete Thomaz Soccol - ,
Breno C. B. Beirão - ,
Márcio F. Bergamini *- , and
Luiz H. Marcolino-Júnior *
This publication is Open Access under the license indicated. Learn More
Leishmaniasis is a neglected disease prevalent in remote and economically disadvantaged regions. Its diagnosis can be achieved through various methods, with electroanalysis emerging as an excellent alternative for antigen detection due to its simplicity, sensitivity, and cost-effectiveness. Herein, a qualitative electrochemical paper-based analytical device (e-PAD) using unmodified screen-printed electrodes for the immunoassay of Leishmania amazonensis antigens has been developed. The detection is based on a sandwich-type assembly, utilizing two biological elements, one for capture and one for detection, with the target antigen sandwiched between them. Antibodies against Leishmania amazonensis and Prussian blue, serving as a redox mediator, were immobilized on the paper substrate. A synthetic peptide was employed as the target to demonstrate the proof-of-concept performance of the device. The formation of the immunocomplex was confirmed using horseradish peroxidase (HRP)-labeled antibodies, enabling the detection of antigen/antibody complexes in the presence of hydrogen peroxide via multiple pulse amperometry (MPA). The immunoassay exhibited good reproducibility (RSD = 5.12%) and selectivity when tested with positive and negative samples. Additionally, the ease of use and low cost of e-PAD enhance its accessibility, making it a valuable tool for the rapid and reliable diagnosis of neglected diseases. This reinforces its relevance as a practical solution in public health, particularly in underserved regions.

Asymmetric Synthesis of Functionalized 2-Isoxazolines
Beyza Hamur - ,
Fatma Albayrak Halac - ,
Fethiye Yilmazer - ,
Fraser F. Fleming - ,
Irem Kulu - , and
Ramazan Altundas *
This publication is Open Access under the license indicated. Learn More
The asymmetric synthesis of the isoxazoline skeleton was achieved by the oxidation of hydroxylaminoalkyl furan prepared from simple starting materials: 2-methylfuran and (S)-epichlorohydrin. The synthesis features an NBS-mediated oxidation of hydroxylaminoalkyl furan to give an α,β-unsaturated ketone intermediate which cyclized to the isoxazoline. The α,β-unsaturated double bond was successfully cleaved with RuCl3·xH2O catalysis en route to the isoxazoline skeleton bearing alcohol, aldehyde, and carboxylic acid functionalities.

Absolute Saturation Vapor Pressures of Three Fatty Acid Methyl Esters around Room Temperature
Mohsen Salimi - ,
Jonas Elm - ,
Aurelien Dantan - , and
Henrik B. Pedersen *
This publication is Open Access under the license indicated. Learn More
We report measurements of absolute saturation vapor pressures around room temperature for three fatty acid methyl esters (methyl octanoate, methyl decanoate, and methyl dodecanoate) using a recently developed experimental method in which the saturation vapor pressures are determined from the vaporization dynamics of a cooled sample during thermalization to a higher chamber temperature.

Uptake of Biomimetic Nanovesicles by Granuloma for Photodynamic Therapy of Tuberculosis
Huanhuan Wang - ,
Xiaoxue Li - ,
Peiran Li - ,
Yi Feng - ,
Jiamei Wang - ,
Qiuxia Gao - ,
Bo Men - ,
Wei Wang - ,
Yan Yan - ,
Yunlong Zhang - ,
Huimin Shi - ,
Yanqiu Wu - ,
Fei Ma - ,
Yue Jia - ,
Shuo Sang - ,
Xinting Fu - ,
Han Duan - ,
Qin Zeng - ,
Xiaomin Li - ,
Weifeng Ma *- ,
Bin Li *- , and
Yuhui Liao *
This publication is Open Access under the license indicated. Learn More
The antimicrobial resistance of Mycobacterium tuberculosis (M. tuberculosis) is a challenge in the antibiotic treatment of tuberculosis (TB). Herein, we aimed to examine a photodynamic therapy for TB that has a low risk of drug resistance and involves biomimetic macrophage membranes combined with a photosensitizer, chlorin e6 (Ce6; hereinafter, C-MV). We used Mycobacterium marinum (M. marinum), a waterborne pathogen closely related to M. tuberculosis, which causes TB-like infections in ectotherms but not in humans. The mouse tail granuloma model induced by M. marinum is a relatively mature TB model developed by our team. C-MV nanoparticles were prepared and injected intravenously, showing longevity in circulation due to the properties of the macrophage membrane, which protects them from being eliminated from the blood. They were then guided to tuberculous granulomas, helping deliver precise photodynamic therapy. Ce6 is a classical photosensitizer that triggers the production of reactive oxygen species under laser irradiation, causing M. marinum death. The C-MV nanoparticles showed good compatibility and a long circulation time, effectively inhibiting the proliferation and infiltration of M. marinum, providing a new paradigm for TB treatment.

Unraveling the Charred Past: Microscopic Insights and Advanced Techniques in Understanding Permian Palaeofires
Neha Aggarwal - ,
Divya Kumari Mishra *- ,
Shivalee Srivastava - , and
Runcie Paul Mathews
This publication is Open Access under the license indicated. Learn More
This study conducts a comprehensive palynofacies and geochemical analysis to characterize organic matter (OM) in shale samples from the Godavari Basin. Palynofacies analysis identified three types of organic matter under transmitted light: translucent organic matter (TrOM), comprising palynomorphs, structured phytoclasts, and degraded organic matter; and two types of opaque phytoclasts/charcoal (CH), distinguished as palaeofire-induced (PAL-CH) and oxidized (OX-CH). The multifaceted approach is applied through Raman spectroscopy, Rock-Eval, and Fourier transform infrared spectroscopy (FTIR) to assess organic carbon’s thermal evolution and structural integrity required to substantiate the palynological evidence on microcharcoal. The intensity ratio (ID/IG) ranged from 0.20 to 0.47, indicating varying impacts of thermal events on carbon structures. Higher ID/IG ratios corresponded with samples affected by palaeofires. Additionally, D-FWHM and G-FWHM parameters were analyzed, revealing larger D-FWHM values in thermally matured samples, indicating greater disorder in the carbon structure. The D-FWHM/G-FWHM ratio, exceeding unity, suggested significant structural shifts toward disordered carbon domains. Consequently, the presence of overmaturation of organic matter ranging from 411 to 609 °C indicates the alteration of organic matter due to the impact of heat causing the removal of hydrogen from the samples. FTIR spectroscopy suggests the presence of aromatic and aliphatic deformation due to thermal maturation. This integrated approach combining palaeofire history, Raman spectroscopy, and geochemical analysis provides valuable insights into the palaeofire history and structural evolution of charcoal in the Godavari Basin shales.

Label-Free and Rapid Microfluidic Design Rules for Circulating Tumor Cell Enrichment and Isolation: A Review and Simulation Analysis
Muhammad Asraf Mansor - ,
Chun Yang - ,
Kar Lok Chong - ,
Muhammad Asyraf Jamrus - ,
Kewei Liu - ,
Miao Yu - ,
Mohd Ridzuan Ahmad *- , and
Xiang Ren *
This publication is Open Access under the license indicated. Learn More
Enriching and isolating circulating tumor cells (CTCs) have attracted significant interest due to their important role in early cancer diagnosis and prognosis, allowing for minimally invasive approaches and providing vital information about metastasis at the cellular level. This review comprehensively summarizes the recent developments in microfluidic devices for CTC enrichment and isolation. The advantages and limitations of several microfluidic devices are discussed, and the design specifications of microfluidic devices for CTC enrichment are highlighted. We also developed a set of methodologies and design rules of label-free microfluidics such as spiral, deterministic lateral displacement (DLD) and dielectrophoresis (DEP) to allow researchers to design and develop microfluidic devices systematically and effectively, promoting rapid research on design, fabrication, and experimentation.

Polymeric (Poly(lactic-co-glycolic acid)) Particles Entrapping Perfluorocarbons Are Stable for a Minimum of Six Years
Alvja Mali - ,
Navya U. Nayak - ,
Jessie van Doesburg - ,
Remco Fokkink - ,
Koen van Riessen - ,
Robbin de Kruijf - , and
Mangala Srinivas *
This publication is Open Access under the license indicated. Learn More
Polymeric particles, particularly poly(lactic-co-glycolic acid) nanoparticles (PLGA NPs), have gained widespread utility in drug delivery, including their incorporation into established clinical formulations. However, their significance is enhanced when loaded with perfluorocarbons (PFCs). This integration enables precise in vivo imaging and quantification using advanced techniques such as 19F nuclear magnetic resonance (NMR) or magnetic resonance imaging. These PFC-loaded nanoparticles offer substantial biomedical advantages, including quantitative in vivo cell tracking and trackable drug delivery. It is imperative to develop a stable nanoformulation with well-characterized parameters (size, PDI, and PFC content) to facilitate their translation into clinical trials. Another crucial aspect related to their clinical translation is the need for practical storage conditions that are convenient for clinical handling and long-term storage. This study provides compelling evidence of the exceptional long-term stability of PLGA–PFCE (perfluoro-15-crown-5-ether) NPs synthesized via a single-oil-in-water method. When stored at −20 °C, these NPs exhibit remarkable stability for over 6 years. Furthermore, our investigations extend to the behavior of the NPs in powder and suspension forms, demonstrating resilience even after enduring multiple freeze–thaw cycles. Additionally, we explore their stability under various conditions, including water and culture medium, revealing robustness at 4 °C, room temperature (RT), and 37 °C for up to 30 days.

Cellular Activity of CQWW Nullomer-Derived Peptides
Steven Shave *- ,
Rebecka Isaksson - ,
Nhan T. Pham - ,
Richard J. R. Elliott - ,
John C. Dawson - ,
Julius Soudant - ,
Neil O. Carragher - , and
Manfred Auer *
This publication is Open Access under the license indicated. Learn More
Analysis of observed protein sequences across all species within the UniProtKB/Swiss-Prot data set reveals CQWW as the shortest absent stretch of amino acids. While DNA can be found encoding the CQWW sequence, it has never been observed to be translated or included in manually curated sets of proteins, existing only in predicted, tentative sequences and in a single mature antibody sequence. We have synthesized this “nullomer” peptide, along with 13 derivatives, reversed, truncated, stereoisomers, and alanine-scanning peptides, conjugated to polyarginine stretches to increase cellular uptake. We observed their impact against a healthy neuronal line and six patient-derived glioblastoma cell lines spanning three clinical subtypes. Results reveal IC50 values averaging 4.9 μM for inhibition of cell survival across tested oncogenic cell lines. High-content phenotypic analysis of cellular features and reverse-phase protein arrays failed to discern a clear mode of action for the nullomer peptide but suggests mitochondrial impairment through the inhibition of GSK3 and isoforms, supported by observations of reduced mitochondrial stain intensities. With a recent increase in interest in nullomer peptides, we see the results in this study as a starting point for further investigation into this potentially therapeutic peptide class.

Proteomic Characterization of Cardioprotective Human Acellular Amniotic Fluid
Ryan Bia *- ,
Grace Mitchell - ,
Hadi Javan - ,
Ian Nickel - ,
Jan Pierce - ,
Craig H. Selzman - , and
Sarah Franklin *
This publication is Open Access under the license indicated. Learn More
Amniotic fluid-derived products are a promising resource for cell therapy and tissue engineering due to their anti-inflammatory, angiogenic, and antifibrotic properties. Human amniotic fluid (hAF) has been used in medical applications such as wound healing, skin disorders, and ophthalmic conditions. Recently, we demonstrated that hAF is an effective treatment for myocardial ischemia-reperfusion injury in adult rats. However, the protein composition of full-term acellular hAF has remained poorly characterized. To uncover the biologically active components underlying hAF’s cardioprotective effects, we conducted a global proteomic analysis of hAF collected from six patients at full-term cesarean sections. Previously shown to improve cardiac function in ischemic rats, these samples were analyzed by using tandem mass spectrometry. We identified 657 proteins, including 148 unique to the deep learning platform Inferys. Bioinformatic analysis revealed that these proteins are involved in immunity, inflammatory responses, cell adhesion, and apoptotic signaling pathways. In addition, these proteins were highly modified, with methylation and deamidation being the most abundant modifications. This study represents the first mass-spectrometry-based characterization of full-term, acellular hAF, suggesting that hAF offers a wide array of immune-modulating proteins working together to provide robust cardioprotection and a valuable treatment for ischemia-reperfusion injury.

Apoprotein Intermolecular Interactions and Heme Insertion for 3D Domain Swapping in Myoglobin
Gissi Novientri - ,
Koji Takeda - ,
Lian Duan - ,
Kowit Hengphasatporn - ,
Yasuteru Shigeta - ,
Cheng Xie - ,
Tsuyoshi Mashima - , and
Shun Hirota *
This publication is Open Access under the license indicated. Learn More
Many proteins, including heme proteins undergo three-dimensional domain swapping (3D-DS). The loop between E and F helices is converted to a helical structure in the myoglobin (Mb) 3D-DS dimer. However, the relationship between 3D-DS and heme insertion in Mb remains unclear. Here, we systematically investigated the 3D-DS propensity of wild-type (WT) Mb and its variant in which one to three Ala residues were introduced into the hinge region: G80A (K3AH2), G80A/H81A (K3A2H), and G80A/H81A/H82A (K3A3). After heating the Mb monomer at 70 °C for 30 min, no dimers were detected for WT Mb, whereas dimers were formed by 55 ± 1%, 92 ± 2%, and 84 ± 2% of the protein molecules for the K3AH2, K3A2H, and K3A3 variants, respectively, with the K3A2H Mb dimer being stabilized by a hydrogen bond network at the hinge region. When expressed and purified from Escherichia coli, the dimer ratio increased in the order WT (1 ± 1%) < K3AH2 (16 ± 3%) < K3A2H (35 ± 1%) < K3A3 (82 ± 5%). A similar order was observed for the dimer ratio obtained upon reconstitution from apo Mb. The apo K3A3 Mb dimer exhibited higher helical propensities than its monomer and apo forms of the other variants. Molecular dynamics studies supported the hypothesis that the stabilization of the α-helices at the hinge region enhances dimer formation in K3A3 Mb compared to WT Mb and other variants. These results indicate that the formation of Mb 3D-DS dimers in vivo depends on the apo monomer–dimer equilibrium before heme insertion, showing that 3D-DS is significantly influenced by protein-folding conditions.

Machine Learning-Driven Data Fusion of Chromatograms, Plasmagrams, and IR Spectra of Chemical Compounds of Forensic Interest
Giorgio Felizzato - ,
Giuliano Iacobellis - ,
Nicola Liberatore - ,
Sandro Mengali - ,
Martin Sabo - ,
Patrizia Scandurra - ,
Roberto Viola - , and
Francesco Saverio Romolo *
This publication is Open Access under the license indicated. Learn More
Achieving fast analytical results on-site with the highest possible accuracy in forensic analyses is crucial for investigations. While portable sensors are essential for crime scene analysis, they often face limitations in sensitivity and specificity, especially due to environmental factors. Data fusion (DF) techniques can enhance accuracy and reliability by combining information from multiple sensors. This study develops different DF approaches using data from two sensors: ion mobility spectrometry (IMS) and gas chromatography-quartz-enhanced photoacoustic spectroscopy (GC-QEPAS), aiming to improve the safety of crime scene operators and the accuracy of on-site forensic analysis. Two DF approaches were developed for acetone and DMMP: low-level (LLDF) and mid-level (MLDF), meanwhile a high-level (HLDF) approach was applied to TATP. LLDF concatenated preprocessed data matrices, while MLDF employed principal component analysis for feature extraction. LLDF and MLDF used one-class support vector machines (OC-SVM) for classification, while HLDF combined OC-SVM for IMS and SIMCA for GC-QEPAS. Sensor location within crime scenes was established using traditional measuring tape and laser distance meters, with a 1 m cutoff distance between sensors deemed appropriate for indoor crime scenes. LLDF achieved high accuracy but was sensitive to concentration variations, while MLDF enhanced the classification robustness. HLDF allowed for independent sensor use in real scenarios. All of the methods reached 100% accuracy for DMMP and acetone, and the MLDF approach was the fastest among the DF methods, demonstrating its potential for rapid applications. DF approaches can significantly enhance the safety and accuracy of forensic investigations, with future research planned to extend data sets and include more sensors.

Development of Novel Sulfonamide-Based Pyrazole-Clubbed Pyrazoline Derivatives: Synthesis, Biological Evaluation, and Molecular Docking Study
Mayursinh Zala *- ,
Jwalant J. Vora - ,
Vijay M. Khedkar - ,
Atiah H. Almalki - ,
Sunil Tivari - , and
Rupal Jatvada
This publication is Open Access under the license indicated. Learn More
To overcome the multidrug-resistant tuberculosis (MDR-TB) problem, we reported the synthesis of novel sulfonamide-based pyrazole-clubbed pyrazoline derivatives (9a-p) by reaction of 1-(7-chloroquinolin-4-yl)-3-(thiophene/furan-2-yl)-1H-pyrazole-4-carbaldehyde chalcone derivatives (8a-p) and 4-hydrazinylbenzenesulfonamide (2) in the presence of a catalytic amount of Conc. HCl and ethanol are used as a solvent. Newly synthesized compounds were tested against the Mycobacterium tuberculosis H37Rv strain, wherein compounds 9g, 9h, 9i, 9j, 9m, and 9n were found to be the most potent. The structures of the newly synthesized analogues were determined by different spectroscopic techniques like ESI-MS, FT-IR, NMR, and UV methods. Additionally, molecular docking studies of the active site of mycobacterial InhA resulted in well-aggregated elucidations for these compounds with a binding strength in the range of –9.714 to –8.647. Compound 4-(1′-(7-chloroquinolin-4-yl)-5-(4-fluorophenyl)-3′-(thiophen-2-yl)-3,4-dihydro-1′H,2H-[3,4′-bipyrazol]-2-yl)benzenesulfonamide (9g) shows excellent antitubercular activity against M. tuberculosis H37Rv, achieving an MIC of 10.2 μg/mL and 99% inhibition with a docking score of –9.714 and a Glide energy of –64.183 kcal/mol. In silico ADMET predictions indicated the drug-likeness of synthesized novel molecules.

FT-NIR Spectra of Different Dimensions Combined with Machine Learning and Image Recognition for Origin Identification: An Example of Panax notoginseng
Zhi-Tian Zuo - ,
Yuan-Zhong Wang *- , and
Zeng-Yu Yao *
This publication is Open Access under the license indicated. Learn More
Panax notoginseng (P. notoginseng) is a traditional medicinal plant with high medicinal and economic values. The authenticity of P. notoginseng often determines its quality, and the quality of geographical indication (GI)-producing areas is usually superior to that of other producing areas, which are exploited by unscrupulous traders and affect the market order. The aim of this study was to characterize and identify the geographic origin of P. notoginseng using Fourier transform near-infrared (FT-NIR) spectroscopy, with rapid detection combined with multivariate analysis. The use of principal component analysis and correlation spectral analysis enabled the initial differential characterization and identification of P. notoginseng from different production areas. Then, random forest (RF) and support vector machine (SVM) models were established, and the results show that the results showed that the second-order derivative preprocessing and successive projection algorithm feature extraction achieved 100% classification correctness and the model training time is the shortest. Further constructing the image recognition model, synchronous two-dimensional correlation spectroscopy (2DCOS) image combined with residual convolutional neural network achieved accurate classification (accuracy of 100%) and did not require complex preprocessing and artificial feature extraction process, to maximize the avoidance of errors caused by human factors. The recognition results of the externally validated set showed that the image recognition method has a strong generalization ability and has a high potential for application in the identification of P. notoginseng production areas.
Correction to “Chemically Grafted Aminated Carbon Nanotubes and l-Lysine in Ultramodified Conditions for Carbon Dioxide Storage”
Mehraj-ud-din Naik *- ,
Young-Seak Lee *- , and
Ahsanulhaq Qurashi
This publication is Open Access under the license indicated. Learn More

New Insights into the Key Role of Thermal Treatment in V/P/O Catalysts for the Selective Oxidation of n-Butane to Maleic Anhydride
Ludovica Conte - ,
Laura Setti - ,
Giacomo Luzzati - ,
Tommaso Tabanelli *- ,
Laura Fratalocchi - ,
Lorenzo Grazia - ,
Silvia Luciani - ,
Silvia Bordoni - ,
Carlotta Cortelli - , and
Fabrizio Cavani
This publication is Open Access under the license indicated. Learn More
This work explores the thermal treatment of V/P/O catalyst precursors to achieve active and selective catalysts for the oxidation of n-butane to maleic anhydride (MA) in a continuous-flow fixed-bed reactor. Vanadyl pyrophosphate (V4+, VPP), the key catalyst component, is produced together with suitable V5+ vanadium orthophosphate (VOPO4) allotropic forms by thermally treating vanadyl hydrogen phosphate hemihydrate (VHP) under various atmospheres and temperature ramps. The characterization conducted by using X-ray diffraction, Raman spectroscopy, and reaction testing allowed the identification of optimal conditions for active and selective catalysts. Oxygen is necessary for obtaining VPP and affects the vanadium oxidation state, which is a crucial parameter for selectivity. Water enhances the crystallinity and conversion of VHP to VPP. An optimized calcination atmosphere (6:10:84 mol % O2/H2O/N2) ensures 70% MA selectivity at 50% butane conversion at 400 °C. VHP precursors characterized by higher P/V ratios allow us to obtain higher MA selectivity when treated under the same calcination conditions. This study provides valuable insights into the VPP production steps, representing the starting point for fine-tuning the calcination conditions based on the VHP properties (i.e., P/V ratio and carbon content).
February 10, 2025

Single-Probe Sensing Array Based on Au Nanozyme for Simple, Rapid, and Low-Cost Colorimetric Identification of Antioxidants
Yu Wang - ,
Yumeng Liu - ,
Lidong Cao - ,
Zunqiang Xiao - ,
Yi Lu *- , and
Xin Zhang *
This publication is Open Access under the license indicated. Learn More
Identification of biological antioxidants is of vital importance because of the essential role of antioxidants in keeping the balance of various diseases. Here, we designed a simple, rapid, and low-cost nanozyme sensing array for colorimetric identification of multiple antioxidants based on Au nanoparticles (Au NPs) synthesized via a facile and green aqueous phase method. In the presence of H2O2, Au NPs possessed peroxidase-like catalytic activity and could effectively catalyze the color-less 3,3′,5,5′-tetramethylbenzidine (TMB) to blue oxidized product with comparable enzyme kinetics parameters. The function of the colorimetric sensing array was based on the inhibitory effect of diverse antioxidants on the chromogenic system to varying degrees under different pH conditions, resulting in various “turn-off” colorimetric signal responses. Based on the developed sensing array, four kinds of antioxidants with various concentrations and different proportions of the mixtures were successfully discriminated from each other with the aid of principal component analysis. Moreover, the sensing array showed good performance in differentiating antioxidants in human serum samples, which broaden the analytical application of Au NPs. Compared with the existing sensing array, the single Au NP-based sensing array significantly simplified the sensing element and detection process, opening a new avenue for biological molecule identification in real complex samples.

Fabrication of Reduced Graphene Oxide Decorated with Nonmetal-Doped Nanotitania: An Efficient Visible Light–Driven Photocatalyst and Sterilizing Agent for Microbial Cells
Shanavas Yoosuf - ,
Narayanan Kuthirummal - , and
Shalina Begum Tharayil *
This publication is Open Access under the license indicated. Learn More
The present study pertains to the fabrication of a visible light-responsive nanocomposite of nitrogen and sulfur-doped TiO2 anchoring reduced graphene oxide (NSNTG) using a facile microwave method for enhanced photocatalytic activity. Two other nanocomposites, TiO2/rGO (NTG) and nitrogen-doped TiO2/rGO (NNTG), were also synthesized by using the same method. X-ray diffraction (XRD) and Raman spectroscopy were employed to confirm the presence of the crystalline anatase TiO2 phase. Elemental composition and formation of a homogeneous dispersion of modified TiO2 on the GO surface were explored using Field-emission scanning electron microscopy (FESEM) with energy-dispersive X-ray (EDX), and transmission electron microscopy (TEM). X-ray photoelectron spectroscopy (XPS) and photoluminescence (PL) studies revealed surface composition, chemical state, and the presence of oxygen vacancy defects. A lower bandgap energy and stronger absorption in the visible region were confirmed by UV–visible diffuse reflectance spectroscopy (DRS) analysis. Mott–Schottky analysis revealed the flat band potentials and band alignment of NTG, NNTG, and NSNTG, indicating n-type semiconductor behaviors with flat band potential values of −0.50, −0.60, and −0.68 V, respectively, providing insights into their charge transfer processes. The high photocurrent response in NSNTG facilitates efficient charge migration by inhibiting charge recombination, aligning with the results from PL and EIS measurements. In addition, the large surface area (233.0 m2/g) and a small pore size distribution (7.8 nm) of NSNTG nanocomposites were confirmed using N2 adsorption–desorption analysis, supporting enhanced adsorption of organic pollutants. The photocatalytic activity of the synthesized nanocomposites was studied by the degradation of organic dyes under visible light; NSNTG exhibited higher removal rates, 97 and 90% within 35 and 60 min, for methylene blue (MB) and rhodamine B (RhB), respectively. The optimal conditions for degradation were pH 8, dye concentration of 50 mg/L, and photocatalyst dosage of 50 mg. Mineralization rates evaluated from TOC analysis were 85.21 and 82.30% for MB and RhB, respectively. The key reactive species involved in photocatalytic degradation were identified as photogenerated hydroxyl radicals, holes, and superoxide radicals. The synthesized nanocomposites were also tested for their antimicrobial efficacy against Gram-negative and Gram-positive bacteria, by the disc diffusion method, NSNTG exhibited a maximum zone of inhibition against Bacillus subtilis and Staphylococcus aureus, comparable to gentamycin. This study outlines the potential of NSNTG as a cost-effective, high-yield, and reusable material for environmental applications.

Upgrading Pseudomonas sp. toward Tolerance to a Synthetic Biomass Hydrolysate Enriched with Furfural and 5-Hydroxymethylfurfural
Matheus Pedrino - ,
Julia Pereira Narcizo - ,
Inaiá Ramos Aguiar - ,
Valeria Reginatto - , and
María-Eugenia Guazzaroni *
This publication is Open Access under the license indicated. Learn More
Several Pseudomonas species, including Pseudomonas putida KT2440, have a broad metabolic repertoire to assimilate biomass monomers such as lignin-derived compounds but struggle to tolerate biomass hydrolysates. Here, we examined the furan derivatives tolerance in a novel and nonpathogenic Pseudomonas species (strain BJa5) and in P. putida KT2440 using tolerance adaptive laboratory evolution (TALE) to enhance growth performance in a synthetic straw sugar cane hydrolysate enriched with furfural and 5-hydroxymethylfurfural (5-HMF). Initially, wild-type strains showed prolonged lag phases and low tolerance in the synthetic hydrolysate, but tolerance was improved after 90 days of sequential batch growth. Post-TALE, BJa5 and KT2440 end strains grew in synthetic hydrolysate containing 2 g/L furfural and 1 g/L 5-HMF at 48 and 24 h, respectively. Moreover, the KT2440 end strain notably grew in 2 g/L furfural and ≥1.7 g/L 5-HMF. Genome sequencing of end strains revealed mutations in genes and intergenic regions associated with transcriptional factors, acetate metabolism enzymes, environmental response proteins, and transposases. In a proof-of-concept experiment, the BJa5 end strain demonstrated the potential to detoxify synthetic hydrolysate by reducing the titers of acetate and furfural. This ability could enable industrial microorganisms, which are typically nontolerant to toxic hydrolysates, to be used for producing value-added compounds from biodetoxified hydrolysates.

Designing Porosity-Tailored Hydrogel Sponges with Controlled Cell Positioning Using Dispersible, Autofragmented Sacrificial Microfibers
Aruto Hori - ,
Mizuki Hirata - ,
Rina Nonogaki - ,
Rie Utoh - , and
Masumi Yamada *
This publication is Open Access under the license indicated. Learn More
Hydrogel encapsulation is a rational approach that facilitates three-dimensional inoculation, arrangement, and culture of living mammalian cells for biomedical applications. However, strategies to form capillary-like conduits in hydrogels remain challenging due to low spatial resolution and difficulty in controlling the location of multiple cell types. Herein, we propose a highly unique process of constructing hydrogel sponges with tailored pore densities using finely fragmented microfibers as sacrificial porogens. A facile production process for automatically fragmented hydrogel microfibers (AF fibers) was developed through micronozzle-assisted hydrodynamic spinning and shear force application during gelation. Hydrogel sponges were prepared using photo-cross-linkable gelatin as the matrix and AF fibers dispersed in the precursor solution. We cultured liver cells in the sponges and evaluated the morphology and pore connectivity of the sponges and cellular functions. Furthermore, to create tissue models highly mimicking the cellular assembly in vivo, coculture of two types of cells was demonstrated in a position-controlled manner using cell-encapsulating AF fibers. The proposed approach of rationally designing hydrogel sponges is highly versatile in 3D cell culture for cell-based drug evaluation and regenerative medicine because of the simplicity of preparation and its impact on cellular functions.

Synthesis and Antitumor Activity of 6-(2-Aminobenzo[d]thiazol-5-yl) quinazolin-4(3H)-one Derivatives
Ailing Linghu - ,
Lei Tang - ,
Qing Li - ,
Ting Zhong - ,
Fang Luo - ,
Xinran Zhao - ,
Feng Zhang - ,
Mingzhi Su - ,
Yanhua Fan *- , and
Linzhen Li *
This publication is Open Access under the license indicated. Learn More
Quinazolinones are key scaffolds in anticancer drug development. We previously identified the lead compound 16h from a series of 6-(1H-benzo[d]imidazol-6-yl) quinazolin-4(3H)-one derivatives. In this study, we optimized 16h to develop new 6-(2-aminobenzo[d]thiazol-5-yl) quinazolin-4(3H)-one derivatives, with compound 45 showing the best antiproliferative activity against A549 lung cancer cells (IC50: 0.44 μM) and good selectivity. Mechanistic studies revealed that compound 45 induced G1-phase arrest, inhibited ALK/PI3K/AKT signaling, disrupted mitochondrial membrane potential, and promoted apoptosis. It also significantly inhibited spheroid formation in a 3D cell culture model. In summary, the results suggest that compound 45 might have potential for the development of anticancer drugs.

Catalytic Pyrolysis Oil from Landfilled Plastics through Ni/HZSM-5 and Co/HZSM-5 Catalysts
Arisa Koti - ,
Parinya Khongprom - , and
Sukritthira Ratanawilai *
This publication is Open Access under the license indicated. Learn More
Plastic waste poses a significant environmental challenge. To address this issue, the pyrolysis process offers a promising solution to convert plastic waste into valuable products. This study investigated the pyrolysis of plastic waste sourced from a Hat Yai municipal landfill, aiming to optimize process conditions and characterize the resulting products. The plastic waste was classified into three primary types: polyethylene terephthalate (PET) (7 wt %), polypropylene (PP) (23 wt %), and polyethylene (PE) (70 wt %). Thermogravimetric analysis (TGA) revealed that the waste decomposed completely within the temperature range of 520–600 °C. To optimize pyrolysis conditions, experiments were conducted on both unwashed and water-washed plastic waste, varying particle size, catalyst type, and loading. Nickel- and cobalt-based zeolite catalysts (Ni/HZSM-5 and Co/HZSM-5) were employed to enhance the pyrolysis process. The results indicated that medium-sized, water-washed plastic waste, pyrolyzed at 560 °C with 5 wt % of 5 wt % Co/HZSM-5 catalyst, yielded the highest pyrolysis oil (47.42 ± 1.00 wt %) and a high heating value (HHV) of 38.06 ± 0.67 MJ/kg. To further optimize the process, central composite design (CCD) and response surface methodology (RSM) were utilized to investigate the effects of the temperature and catalyst loading on the pyrolysis oil yield and HHV. Optimal conditions were determined for both unwashed and washed plastic waste. Gas chromatography–mass spectrometry (GC-MS) analysis of the pyrolysis oil from both optimum conditions revealed a high proportion of hydrocarbon compounds similar to fossil fuels, including gasoline, jet fuel, and diesel. This study successfully optimized the catalytic pyrolysis of plastic waste, resulting in significant improvement in oil yield and product quality. The use of water-washed plastic waste and 5% Co/HZSM-5 catalyst proved to be effective in enhancing the pyrolysis process. These findings provide valuable insights into the sustainable management of plastic waste and the production of valuable resources.

Structural Basis for the Improved RNA Clamping of Amidino-Rocaglates to eIF4A1
James F. Conley - ,
Lauren E. Brown - ,
James H. McNeely - ,
Jerry Pelletier - ,
John A. Porco Jr*- , and
Karen N. Allen *
This publication is Open Access under the license indicated. Learn More
Eukaryotic initiation factor 4A-1 (eIF4A1) is an ATP-dependent RNA helicase that unwinds 5′-UTR mRNA secondary structures to facilitate cap-dependent translation initiation. Rocaglates, a class of natural products typified by rocaglamide A (RocA), possess antineoplastic and anti-infectious activity mediated by their interaction with eIF4A1. Rocaglates inhibit cap-dependent translation initiation by “clamping” eIF4A1 onto polypurine RNA, which impedes ribosome scanning. A novel class of rocaglate derivatives, amidino-rocaglates (ADRs) which feature an amidine ring fused to the rocaglate core, is particularly effective at promoting eIF4A1–RNA-clamping compared to other rocaglate congeners. Herein, we present the X-ray crystal structure of an ADR in complex with eIF4A1, the nonhydrolyzable ATP ground-state mimic adenylyl-imidodiphosphate (AMPPNP), and poly r(AG)5 RNA refined to 1.69 Å resolution. The binding pose and interactions of the ADR with eIF4A1 do not differ substantially from those of RocA, prompting an investigation of the basis for enhanced target engagement. Computational modeling suggests that the rigidified ADR scaffold is inherently preorganized in an eIF4A1–RNA binding-competent conformation, thereby avoiding entropic penalties associated with RocA binding. This study illustrates how conformational rigidification of the rocaglate scaffold can be leveraged to improve potency for the development of rocaglates as potential anticancer and anti-infectious agents.

Factors Promoting Lipopolysaccharide Uptake by Synthetic Lipid Droplets
Assame Arnob - ,
Anirudh Gairola - ,
Hannah Clayton - ,
Arul Jayaraman - , and
Hung-Jen Wu *
This publication is Open Access under the license indicated. Learn More
Lipoproteins are essential in removing lipopolysaccharides (LPSs) from blood during bacterial inflammation. The physicochemical properties of lipoproteins and environmental factors can impact LPS uptake. This work prepared synthetic lipid droplets containing triglycerides, cholesterols, and phospholipids to mimic lipoproteins. The physicochemical properties of these lipid droplets, such as charges, sizes, and lipid compositions, were altered to understand the underlying factors affecting LPS uptake. The amphiphilic LPS could spontaneously adsorb on the surface of lipid droplets without lipopolysaccharide-binding protein (LBP); however, the presence of LBP can increase the LPS uptake. The positively charged lipid droplets also enhance the uptake of negatively charged LPS. Most interestingly, the LPS uptake highly depends on the concentrations of Ca2+ near the physiological conditions, but the impact of Mg2+ ions was insignificant. The increase in Ca2+ ions can improve LPS uptake by lipid droplets; this result suggested that Ca2+ may play an essential role in LPS clearance. Since septic shock patients typically suffer from hypocalcemia and low levels of lipoproteins, the supplementation of Ca2+ ions along with synthetic lipoproteins may be a potential treatment for severe sepsis.

Study on Exergy Analysis of the Soda Ash Production Process by the Ammonium Sulfate-Soda Method
Kyong Song Pak *- ,
Yong Sol Hong - , and
Chol Ku Kim
This publication is Open Access under the license indicated. Learn More
The exergy calculation, especially chemical exergy calculation, is very intricated in the soda ash production process by the ammonium sulfate-soda method because the gas–liquid reaction and salt precipitation reaction occur simultaneously with the electrolyte ionic reaction in the Na2SO4–NH3–CO2–H2O electrolyte system. The main aim of this study is to propose a significant and novel approach to calculate the chemical exergy of an aqueous electrolyte system accompanied by gas–liquid reaction and salt precipitation reaction, based on the Pitzer equation. We simulated the soda ash production process using Aspen Plus and performed exergy analysis based on the thermodynamic data obtained from the simulation. As a result, the exergy destruction of the entire process is 99.945 kW and exergy efficiency is 59.57%. In addition, the units with low exergy efficiency in the process are condenser and absorption towers such as NH3 absorption tower, carbonation tower, and water washing tower, which are the primary targets of energy saving.

QSAR, Antimicrobial, and Antiproliferative Study of (R/S)-2-Thioxo-3,4-dihydropyrimidine-5-carboxanilides
Mehul P. Parmar - ,
Anwesha Das - ,
Disha P. Vala - ,
Savan S. Bhalodiya - ,
Chirag D. Patel - ,
Shana Balachandran - ,
Nagesh Kumar Kandukuri - ,
Shreya Kashyap - ,
Adam N. Khan - ,
Aday González-Bakker - ,
Madan Kumar Arumugam - ,
José M. Padrón - ,
Arijit Nandi - ,
Sourav Banerjee *- , and
Hitendra M. Patel *
This publication is Open Access under the license indicated. Learn More
Owing to the significant contribution of three-dimensional (3D) field-based QSAR toward hit optimization and accurately predicting the activities of small molecules, herein, the 3D-QSAR, in vitro antimicrobial, molecular docking, and pharmacophore modeling studies of all the isolated (R/S)-2-thioxo-DHPM-5-carboxanilides exhibiting antimicrobial activity were carried out. The screening process was performed using 46 compounds, and the best-scoring model with the top statistical values was considered for bacterial and fungal targets Bacillus subtilis and Candida albicans. As a result of 3D-QSAR analysis, compound 4v-(S)- and 4v-(R)-isomers were found to be more potent compared to the standard drugs tetracycline and fluconazole, respectively. Furthermore, the enantiomerically pure isomers 4q, 4d′, 4n, 4f′, 4v, 4q′, 4c, and 4p′ were found to be more potent than tetracycline and fluconazole to inhibit the bacterial and fungal growth against B. subtilis, Salinivibrio proteolyticus, C. albicans, and Aspergillus niger, respectively. Molecular docking analysis shows that with the glide score of −10.261 kcal/mol, 4v-(R)-isomer was found to be more potent against the fungal target C. albicans and may target the 14-α demethylase than fluconazole. Furthermore, all compounds’ antiproliferative activity results showed that 4o′ exhibited GI50 values between 8.8 and 34 μM against six solid tumor cell lines. Following the greater potential of 4o′ toward the HeLa cell line, its kinetics study and live cell imaging were carried out. These outcomes highlight the acceptance and safety as well as the potential of compounds as effective antiproliferative and antifungal agents.

MnO2/Ni–Cu-Plated Polyester Fabric as a Free-Standing Electrode in Supercapacitor Applications
Sheila Shahidi - ,
Fatma Kalaoglu - ,
Leila Naji - ,
Alireza Rahmanian - , and
Rattanaphol Mongkholrattanasit *
This publication is Open Access under the license indicated. Learn More
The main objective of this research is to investigate the electrochemical characteristics of Ni–Cu-plated polyester when MnO2 is deposited on it and serves as a flexible electrode. For this purpose, the Ni–Cu-plated polyester electrode fabrics prepared in this way were deposited with MnO2 over different immersion times. The conductive polyester electrode that was prepared underwent immersion in an aqueous solution of KMnO4 (0.1 M) for durations of 5, 10, and 30 min. The electrical resistance of the prepared samples was measured using a two-point probe technique. Additionally, the electrochemical properties of the Ni–Cu-plated polyester with MnO2 deposition were examined using a three-electrode cell setup under ambient conditions. The surface structure and elemental composition of the sample electrodes were examined with a scanning electron microscope (SEM). In this research, the asymmetric supercapacitor cell (ASC) consisting of a Ni–Cu/MnO2-deposited textile as the cathode electrode and active carbon-coated activated carbon cloth as the anode electrode was assembled. Also, the symmetric supercapacitor cell (SSC) using Ni–Cu/MnO2 deposited polyester as both the anode and cathode was assembled. Cyclic voltammetry (CV), galvanostatic charging–discharging (GCD), and electrochemical impedance spectroscopy (EIS) measurements were utilized to assess and compare the electrochemical performance. The areal specific capacitances of the ASC at current densities of 2, 4, 8, and 16 mA cm–2 were calculated to be 558.6, 481.9, 435.5, and 330 mF cm–2, respectively. In comparison, the achieved storage results related to ASC are far higher than those of SSC. The results are discussed in the text in detail.

Fabrication and Characterization of Pectin-Chitosan Edible Coatings with a Cosmos caudatus Leaf Extract for Tomato Preservation
Emita Sembiring - ,
Erna Frida *- ,
Zuriah Sitorus - , and
Timbangen Sembiring
This publication is Open Access under the license indicated. Learn More
An edible coating based on pectin-chitosan and Cosmos caudatus leaf extract has been created. Cosmos caudatus leaf extract, which contains several bioactive compounds, aims to produce an edible coating with antibacterial properties. C. caudatus extract was incorporated at concentrations of 1, 2, and 3 g into a mixture of 1.5 g of pectin and 1 g of chitosan. The edible coating was applied to the tomatoes using the dipping method. The coated tomatoes were analyzed for 21 days at room temperature to determine the weight loss value. The edible coating was characterized, including FTIR analysis, X-ray diffraction, surface morphology, thermal stability, viscosity, and antibacterial activity. The research results reveal that C. caudatus extract contains anthocyanins with antibacterial properties, has an amorphous crystalline structure, and has a textured surface with partial aggregation. Thermal stability analysis using differential scanning calorimetry (DSC) shows a decrease in thermogravimetric (TG) values with increasing extract concentration. The optimal weight loss (6.18%) was found in the pectin-chitosan composition containing 3 g of C. caudatus extract. At this concentration, the inhibition zones against Escherichia coli and Staphylococcus aureus were 16.4 and 15.6 mm, respectively. These findings indicate that the C. caudatus leaf extract, particularly at 3 g, enhances the antibacterial properties of the edible pectin-chitosan coating, demonstrating its potential to extend the shelf life of tomatoes safely.

Wetting Characteristics and Microscopic Synergistic Mechanism of Composite Surfactants on Coal Samples with Different Degrees of Metamorphosis
Limin Du *- ,
Jun Nian *- ,
Jinqi Fu - ,
Jingchi Zhu - ,
Hongfei Yu - ,
Xiaoxia He - ,
Chaowei Yang - , and
Lei Zhang
This publication is Open Access under the license indicated. Learn More
This study investigates the effects of composite surfactants on the wettability of different coal types using a combination of macroscopic experiments, mesoscopic experiments, and microscopic molecular dynamics simulations, with coal samples of varying degrees of metamorphism as research subjects. First, contact angle and surface tension experiments were performed at the macroscopic level to determine the optimal concentration and ratio of the composite surfactants. The results showed that the composite solution formed by mixing SLES and AEO-9 in a 3:2 ratio significantly reduced both the surface tension of the solution and the contact angle of the coal samples at a mass concentration of 0.5 wt %. Second, the effects of the composite surfactants on the wetting properties of coal samples were analyzed at the mesoscopic level using scanning electron microscopy (SEM), Fourier transform infrared (FTIR) spectroscopy, and ζ-potential measurements. The results revealed that the total content of hydrophobic groups (−CH3, −CH3&–CH2, C═C) in the coal molecules was significantly reduced after treatment with the composite solution, weakening the hydrophobicity of the coal samples. Additionally, the absolute value of the surface potential of the coal samples was significantly decreased, enhancing the aggregation tendency between coal particles. This facilitated the formation of larger agglomerated coal particles, which contributed to the settling of coal dust. Simultaneously, the cracks between coal particles promoted the penetration of aqueous solutions, aiding in the wetting of the coal seam. Finally, molecular dynamics simulations were conducted to analyze the synergistic wetting mechanism of the composite surfactants at the microscopic level. The results showed that the composite surfactant molecules were effectively adsorbed onto the surface of coal molecules, facilitating the movement of water molecules to the coal surface, increasing the diffusion coefficient of water molecules, and enhancing the interaction energy within the coal/composite surfactant/water system. These findings provide valuable insights for the development of new composite surfactants with wetting effects, offering significant potential for applications in mine dust control.

Innovative Process for the Recovery of Oleuropein-Rich Extract from Olive Leaves and Its Biological Activities: Encapsulation for Activity Preservation with Concentration Assessment Pre and Post Encapsulation
Ines Tarchi - ,
Ewa Olewnik-Kruszkowska - ,
Abderrahmane Aït-Kaddour - , and
Mohamed Bouaziz *
This publication is Open Access under the license indicated. Learn More
Olive leaves, often regarded as agricultural and industrial waste, hold significant potential for economic and medicinal applications. This study examines the valorization of olive leaves through the extraction of phenolic compounds, notably oleuropein and hydroxytyrosol, using autoclave extraction techniques. It also investigates encapsulation techniques employing maltodextrin and sodium caseinate as wall materials to preserve the stability and bioavailability of these compounds. The results indicate a rich phenolic profile in the nonencapsulated olive leaf extract (OLE), demonstrating high antioxidant and antibacterial activities against various pathogens. The encapsulation process achieved high efficiency with a mixture of maltodextrin and sodium caseinate. Furthermore, FTIR spectroscopy and NMR analyses confirmed the presence of functional groups in the encapsulated extract, providing insight into its molecular structure. Overall, this study underscores the potential of olive leaves as a valuable source of bioactive compounds and highlights the importance of innovative extraction and encapsulation techniques to optimize their use across different applications.

Ultrasensitive Assays Detect Different Conformations of Plasma β Amyloids
Chia-Yu Li - ,
Ling-Yun Fan - ,
Chin-Hsien Lin - ,
Chaur-Jong Hu - , and
Ming-Jang Chiu *
This publication is Open Access under the license indicated. Learn More
With the developments of ultrasensitive technologies such as immunomagnetic reduction (IMR) assay, single molecule array (SIMOA) assay, electrochemiluminescence immunoassay (ECLIA), the assay of blood-based amyloid 1–42 (Aβ1–42) becomes possible. However, the changes in measured plasma Aβ1–42 concentrations in Alzheimer’s disease (AD) compared to cognitively unimpaired subjects (CU) are inconsistent. A possible reason for the inconsistency regarding various conformations of Aβ1–42 in plasma is explored in this study. Three samples with equal amounts of Aβ1–42 but different proportions of monomers and oligomers of Aβ1–42 were prepared. The Aβ1–42 composition of monomers and oligomers in samples was analyzed with Western blot. Identically diluted versions of these three samples were assayed with IMR and SIMOA for Aβ1–42 concentrations. The three diluted samples showed similar levels of Aβ1–42 assayed with IMR, whereas much lower levels for samples with more oligomers assayed with SIOMA. The results imply that IMR detects both monomers and oligomers of Aβ1–42. The measured levels of Aβ1–42 are independent of the proportions of monomer or oligomer Aβ1–42 but depend on the total amounts of Aβ1–42. In the case of SIMOA, monomers of Aβ1–42 are the primary target measured. By comparing Aβ1–42 concentrations of the plasma using IMR and SIMOA, the significant difference in plasma Aβ1–42 levels using IMR in AD compared to CU is mainly due to the formations of oligomeric Aβ1–42. Therefore, if the target molecules are monomers of Aβ1–42, SIMOA is the method of choice. Still, if the target molecules should include monomers, small and large oligomers, IMR would be an optimal consideration. In the future, the clinical implications of the proportion of oligomeric Aβ1–42 need to be elucidated.

Analysis and Toxicological Evaluation of Nicotine Degradants and Impurities in Oral Tobacco Products: A Case Study of on! PLUS Nicotine Pouches
Fadi Aldeek *- ,
Karl Wagner - ,
Vanessa Haase - ,
Erica Sublette - , and
Vanessa Lopez
This publication is Open Access under the license indicated. Learn More
This study provides a comprehensive toxicological evaluation of seven nicotine degradants and impurities (e.g., myosmine, nornicotine, anatabine, anabasine, β-nicotyrine, cotinine, and nicotine-N′-oxide) in oral nicotine pouches. United States Pharmacopeia (USP) and European Pharmacopeia (EP) limits, International Conference on Harmonization (ICH) guidance, and available toxicity data were considered during the evaluation. The toxicological weight of evidence supports that the levels of nornicotine, anabasine, β-nicotyrine, cotinine, and nicotine-N′-oxide do not pose health risks greater than nicotine and therefore do not increase the health risks of oral tobacco products such as nicotine pouches. However, myosmine and anatabine should be closely monitored against appropriate qualification thresholds due to their potential toxicological concerns. A robust UPLC–MS/MS analytical method was developed and validated for the accurate determination of the seven nicotine degradants and impurities in on! PLUS nicotine pouches. The method was utilized to assess the shelf life stability of nicotine in on! PLUS nicotine pouches over a 12-month period under ICH long-term storage conditions. Anabasine, β-nicotyrine, anatabine, and nornicotine were either not detected or found below the limit of quantitation over the course of the stability study. Myosmine, cotinine, and nicotine-N′-oxide were found to be 0.055, 0.015, and 1.32% of the target nicotine level, respectively.

Design and Development of a Self-Supporting ZIF-62 Glass MOF Membrane with Enhanced Molecular Sieving for High H2 Separation Efficiency
Hamidreza Mahdavi - ,
Joseph F. Olorunyomi - ,
Nathan T. Eden - ,
Cara M. Doherty - ,
Durga Acharya - ,
Stefan J.D. Smith *- ,
Xavier Mulet *- , and
Matthew R. Hill *
This publication is Open Access under the license indicated. Learn More
The purpose of this study was to design and develop a self-supporting glass MOF membrane (GMM) including its design, fabrication under different heat treatment temperatures, analysis of its physical–chemical properties, and assessment of its separation performance. Glass MOFs preserve metal–ligand bonding structures similar to their crystalline counterparts, providing intrinsic gas separation properties alongside the benefits of amorphous materials, including reduced grain boundaries and ease of processing. In this work, ZIF-62 was melted and then cooled to fabricate GMMs using vitrification to enhance molecular sieving. This study systematically examines the impact of varying thermal treatment temperatures (400–475 °C) on the physical and chemical transformations of GMMs, revealing their effects on the porosity, defect formation, and molecular sieving performance through advanced characterization techniques (e.g., solid-state nuclear magnetic resonance (13C NMR), X-ray photoelectron spectroscopy (XPS), He pycnometry, and positron annihilation lifetime spectroscopy (PALS)). The optimal GMM exhibits an impressive separation performance, particularly for H2 separation. The GMM at 4 bar and 25 °C exhibited He, H2, CO2, N2, and CH4 gas permeations of 576.37, 509.23, 146.07, 3.45, and 2.28 barrer, respectively. The ideal selectivities of H2/CH4, CO2/N2, CO2/CH4, H2/N2, and H2/CO2 gas pairs were 223.47, 42.37, 64.10, 147.71, and 3.49, respectively, which significantly exceed earlier reported values for ZIF-62 membranes, demonstrating the significant potential for GMMs as high-performance molecular sieve membranes, particularly for H2 separation. This work by optimizing the vitrification process through systematic temperature control highlights GMM’s ability to achieve high selectivity and permeability, positioning it as a promising candidate for industrial gas separation applications.
Correction to “Eleven NanoHUB Simulation Tools Using RASPA Software To Demonstrate Classical Atomistic Simulations of Fluids and Nanoporous Materials”
Julian C. Umeh - and
Thomas A. Manz *
This publication is Open Access under the license indicated. Learn More
February 9, 2025

Compatibility Studies of Different Crystal Forms of Imatinib Mesylate with Pharmaceutical Excipients
Yi Mou - ,
Yao Zhao - ,
Shuai Wen - ,
Xing Li - ,
Wenshuo Zhang - ,
Xiangming Xu *- , and
Yan Wang *
This publication is Open Access under the license indicated. Learn More
Imatinib mesylate has been identified as a tyrosine kinase inhibitor that selectively inhibits Abl tyrosine kinases, including Bcr-Abl. It exhibits many polymorphic forms, with the most stable and commercialized polymorphs known as the α and β forms. In the present study, the compatibility between the polymorphs of Imatinib mesylate and selected excipients (MCC, HPMC, PVPP, SiO2, MS, and CaHPO4) was investigated by differential scanning calorimetry (DSC), Raman spectra, X-ray diffraction (XRD) technique, and isothermal stress testing (IST). The results revealed that polymorph α of Imatinib mesylate has poor compatibility with selected excipients at high temperatures. As a contrary, polymorph β of Imatinib mesylate shows high compatibility with the selected excipients except MS under high temperatures.

Research Progress and Prospects of Nano Plugging Agents for Shale Water-Based Drilling Fluids
Xiangjun Liu *- ,
Yurong Xiao - , and
Yi Ding
This publication is Open Access under the license indicated. Learn More
Maintaining wellbore stability is one of the most critical technical issues in drilling operations. The shale stratigraphy is characterized by the development of laminations, microfractures, and nano/micrometer pores. Water intrusion accelerates the shale swelling, reduces the intergranular bonding force, and increases the risk of wellbore instability. Effective plugging of drilling fluid intrusion channels is a prominent way to accomplish the wellbore stability. Nanoparticles have the advantages of small size, large specific surface area, and matching of the shale pore size. Therefore, it can be used as a shale nanoplugging agent. This paper summarizes the types of nanoplugging agents, evaluation methods, and mechanisms for existing shale water-based drilling fluids (WBDFs) nanoplugging agents. To meet the plugging requirements of shale formations and accommodate increasingly complex drilling environments, the developement of novel stimuli-responsive nanomaterials that are smaller in size, have better dispersion stability, and possess the ability to leverage high temperature to enhance interactions is essential. It is a significant direction for nanosealing in shale WBDFs. However, all of this should be predicated on reasonable and reliable evaluation methods.

Role of Cell Adhesion in Cancer Metastasis Formation: A Review
Denis Burčík - ,
Ján Macko - ,
Natália Podrojková - ,
Jana Demeterová - ,
Michal Stano - , and
Andrej Oriňak *
This publication is Open Access under the license indicated. Learn More
Intercellular adhesion is accompanied by several physical quantities and actions. In this review, we tried to collect information about the influence of surface energy and its impact on cell–cell adhesion. It still undergoes development for cancer treatment. Data on receptor–ligand interactions that occur on circulating tumor cells (CTCs) are described, and adhesion receptors as therapeutic targets are collected. Additionally, the impact of surface roughness on the interactions between CTC cells and the surface was monitored. The effects of different cell adhesion molecules (CAMs) on cell adhesion, growth, and proliferation were investigated. This review offers general principles of cell adhesion, through the blockade of adhesion with blocking drugs and inhibitors like computational models that describe the process of adhesion. Some theoretical models based on the minimum of the total free energy of interaction between CAMs and selected organic molecules have been presented. The final aim was to find information on how modulation of the surface of CTCs (by medicals or physically) inhibits cancer metastases formation.

Layered Double Hydroxide LDH-Loaded miR-141–3p Targets RAB10 Suppressing Cellular Autophagy to Reverse Paclitaxel Resistance in Breast Cancer
Shuang Tao - ,
Yuxin Ji - ,
Ruonan Li - ,
Yuhan Xiao - ,
Huan Wu - ,
Ruyin Ye - ,
Jiwen Shi - ,
Chenchen Geng - ,
Guohui Tang - ,
Ruorong Ran - ,
Chengle Zhu - ,
Wenrui Wang *- ,
Changjie Chen *- , and
Qingling Yang *
This publication is Open Access under the license indicated. Learn More
Autophagy is a cellular protective mechanism. As tumor cells are stimulated by drugs, autophagy is activated to increase their resistance to drugs. In gene regulation, microRNA (miRNA) plays a vital role. The diagnostic and prognostic potential of various miRNAs in cancer has been recognized, and for several years, miRNA-based therapeutic approaches have garnered significant interest in the oncology field. RAB10, a member of the RAB guanosine triphosphatase family, has been reported that it contributes to tumor resistance to chemotherapy. The bionanomaterial layered double hydroxide (LDH) is considered as an ideal gene delivery vehicle because of its nontoxicity, good biocompatibility, and slow drug release. According to our findings, we proved that miR-141–3p mediated breast cancer resistance to paclitaxel (PTX) by inhibiting autophagy through downregulation of RAB10, and LDH@miR-141–3p increased breast cancer cell sensitivity to PTX treatment, which provided a new idea for antitumor therapy.

3,3′-Diindolylmethane (DIM): A Molecular Scaffold for Inhibition of WWP1 and WWP2, Members of the NEDD4 Family HECT E3 Ligases
Ashley P. Dudey - ,
Gregory R. Hughes - ,
Jake M. Rigby - ,
Serena Monaco - ,
G. Richard Stephenson - ,
Thomas E. Storr - ,
Jesus Angulo - ,
Andrew Chantry - , and
Andrew M. Hemmings *
This publication is Open Access under the license indicated. Learn More
Indole-3-carbinol (I3C) is a metabolic derivative of glucobrassicin found in cruciferous vegetables. Known for its anticarcinogenic properties, I3C has been shown to target the NEDD4 family HECT E3 ligases, NEDD4-1 and WWP1, yet in vitro confirmation for the latter is lacking. Here, we characterize the interactions of I3C and a set of 17 derivatives with WWP1 and its homologue, WWP2. Saturation transfer difference (STD) NMR analysis confirmed strong interaction of I3C with WWP1 but weaker with WWP2. However, while autoubiquitination activity assays revealed weak inhibition of WWP1, the I3C condensation product, 3,3′-diindolylmethane (DIM), was more potent (IC50 111.2 μM; 95% CI = 85.1, 145.8). Molecular modeling of DIM to the ubiquitin exosite of both enzymes suggested the WW2 domain makes hydrophobic interactions with the ligand that may contribute to inhibitory action. Taken together, our results suggest future drug lead development should focus on the SAR between WWP1 and DIM.

Unraveling the Relationship between Key Aroma Compounds and Sensory Characteristics of Cherry-Red Tobacco
Xuebin Zhao - ,
Xiaolong Chen - ,
Erbin Wang - ,
Shengtao Ma - ,
Yongqiang Pang - ,
Hongfei Zhang - ,
Huaguo Gu - ,
Zhongbang Song - ,
Yuping Ma *- , and
Bin Li *
This publication is Open Access under the license indicated. Learn More
Cherry-red tobacco has aroused significant interest in both the academic and industrial fields due to its unique aroma style. In order to analyze the aroma characteristics of Cherry-red tobacco and the intrinsic aroma substance basis, the aroma compounds were analyzed by gas chromatography-mass spectrometry (GC-MS), the aroma characteristics were verified by sensory evaluation, and a correlation analysis was further conducted. The sensory evaluation suggested that Cherry-red tobacco was significantly richer in aroma, containing a total of 11 aromas, among which nutty, bean, herbal, and spicy were the characteristic aromas. The analysis of aroma compounds indicated that there were 88 differentiating aroma compounds between Cherry-red tobacco and Yunyan 87. The correlation analysis revealed that the glutinous sweet aroma of Cherry-red tobacco was strongly correlated with phenols, aromatic hydrocarbons, and aldehydes, while the fresh sweet aroma of Yunyan 87 was strongly correlated to ketones and nitriles. There were 24 characteristic aroma substances with strong correlations with the glutinous sweet aroma of Cherry-red tobacco. Furthermore, based on the odor and OAV analysis results, 2-vinylpyridine, 2,6-dimethylpyridine, scopoletin, 4-methylphenol, and eugenol were the key aroma compounds that highlighted the characteristic aroma of Cherry-red tobacco.
February 8, 2025

Layer-by-Layer Multitargeting Strategy for Enhanced Photothermal Therapy
Shilei Ren - ,
Qian Wang - ,
Chongqing Zhang - ,
Ruochen Du *- ,
Jian Meng *- , and
Ruiping Zhang *
This publication is Open Access under the license indicated. Learn More
Photothermal therapy (PTT) presents unique advantages, including high temporal and spatial controllability and relatively few toxic side effects. Active targeting modifications of photothermal agents can deliver nanoprobes to tumors more efficiently, reducing toxic side effects while improving efficacy. In this work, the polyphenols, gallic acid, folic acid (FA), hyaluronic acid (HA), and Fe(III) were selected to prepare a self-photothermal nanoplatform Ga/Fe/HA/FA based on polyphenol-metal self-assembly. The self-assembly process synchronously integrated the targeting molecules, folic acid and hyaluronic acid, layer by layer in a polyphenol–metal network, thus realizing the “layer-by-layer targeting” effect. Compared with the traditional targeting modification, the self-assembly multitargeting modification strategy effectively avoided the complicated experimental steps of traditional targeting modification. Meanwhile, it mitigated the off-target risk during blood circulation and improved tumor-targeting efficiency, ultimately augmenting the effectiveness of photothermal therapy.

Seepage Law and Dust Suppression Mechanism of Controllable Slow-Release Ionic Cross-Linked Dust Suppressant in Coal Seam
Yunlong Chen - ,
Jinliang Li *- ,
Liman Liu - , and
Yi Li
This publication is Open Access under the license indicated. Learn More
Coal seam mining generates significant dust, posing serious threats to the safety of mining and the well-being of miners. This study suggests a delayed cross-linking approach to convert the dust suppressant into a gel within the coal seam, introduces a controllable slow-release ionic cross-linking dust suppressant, investigates its seepage behavior, and evaluates its dust suppression effectiveness in a coal seam. The experimental results show that the dust suppressant exhibits low viscosity and high fluidity during injection into the coal seam, facilitating effective infiltration into the seam. By managing the release rate of Ca2+ in the slow-release system, the gelation time of the dust suppressant within the coal seam can be controlled efficiently. While reducing the viscosity, increasing injection pressure promotes material seepage in the coal seam. The optimized injection pressure for the dust suppressant is 7 MPa, and its seepage behavior in the coal seam postinjection resembles that of water. The dust suppressant cross-links and reacts to form a macromolecular mesh structure in tiny internal pores and on the coal seam surface, enhancing the water retention and toughness of the coal seam. These combined mechanisms effectively reduce dust production during coal seam mining, achieving a source reduction of dust production.

Viscosity and Thermal Conductivity Models of 151 Common Fluids Based on Residual Entropy Scaling and Cubic Equations of State
Xiaoxian Yang *
This publication is Open Access under the license indicated. Learn More
A residual entropy scaling (RES) approach combined with the cubic equation of state (EoS) was developed to calculate the viscosity and thermal conductivity of 151 common fluids. These pure fluids are all the pure fluids available in the NIST’s REFPROP 10.0 database. Seven cubic EoS were studied, while only four yielded good and similar results; these are Peng–Robinson (PR), Soave–Redlich–Kwong (SRK), Patel–Teja–Valderrama (PTV), and Yang–Frotscher–Richter (YFR) EoS. The parameters of a pure fluid in this cubic EoS + RES approach were fitted using experimental data if they are available in the NIST ThermoData Engine database 10.1, otherwise, using the calculations of REFPROP 10.0. This approach is applicable in the entire temperature and pressure ranges for thermal conductivity and at pressures lower than 60 MPa for viscosity. Using this approach, the average absolute value of the relative deviation (AARD) of all of the analyzable experimental values from model calculations was approximately 3.1% and 3.6% for viscosity and thermal conductivity, respectively. This result is not too bad compared to 2.7% and 2.5% obtained by the state-of-the-art viscosity and thermal conductivity models in REFPROP 10.0. The key advantage of this approach is that it has a much simpler equation form and can be easily extended to more fluids. The developed approach has been implemented in the OilMixProp 1.0 software package, and this work will be a basis for the future development of more than 600 pure fluids.

Cannabinoids as Promising Inhibitors of HER2-Tyrosine Kinase: A Novel Strategy for Targeting HER2-Positive Ovarian Cancer
Thomanai Lamtha - ,
Nathjanan Jongkon - ,
Tossaporn Lertvanithphol - ,
Mati Horprathum - ,
Supaphorn Seetaha - , and
Kiattawee Choowongkomon *
This publication is Open Access under the license indicated. Learn More
Human epidermal growth factor receptor 2 (HER2) is a transmembrane receptor within the ErbB family that plays a pivotal role in the progression of various aggressive cancers. HER2-positive tumors often develop resistance to standard therapies, necessitating the exploration of innovative treatment options. Cannabinoids, bioactive compounds from Cannabis sativa such as cannabidiol (CBD), cannabigerol (CBG), and cannabinol (CBN), have gained attention for their potential anticancer properties. This study evaluates the efficacy of CBD, CBG, and CBN in targeting HER2-positive ovarian cancer through kinase inhibition assays, surface plasmon resonance (SPR), molecular docking, and cell viability assessments. SPR analysis revealed that cannabinoids bind strongly to HER2-tyrosine kinase (HER2-TK), with CBD showing the highest affinity (KD = 6.16 μM), significantly better than afatinib (KD = 26.30 μM), and CBG demonstrating moderate affinity (KD = 17.07 μM). In kinase inhibition assays, CBG was the most potent inhibitor (IC50 = 24.7 nM), followed by CBD (IC50 = 38 nM), suggesting their ability to disrupt HER2-mediated signaling pathways. Molecular docking studies highlighted critical interactions between cannabinoids and essential HER2 residues (Leu796, Thr862, Asp863). In cell viability assays, CBD and CBG effectively inhibited the growth of HER2-positive SKOV3 cells (IC50 = 13.8 μM and 16.6 μM, respectively), comparable to traditional tyrosine kinase inhibitors. These findings underscore the therapeutic potential of cannabinoids, particularly CBD and CBG, as alternative or adjunct therapies for HER2-positive cancers, with the promise of mitigating resistance and adverse effects associated with existing treatments.

Exonuclease-III Assisted Signal Cycle Integrating with Self-Priming Mediated Chain Extension for Sensitive and Reliable MicroRNA Detection
Chunmeng Li *- ,
Xiangjian Zheng - ,
Shangshang Xie - , and
Deyong Lin
This publication is Open Access under the license indicated. Learn More
MicroRNA (miRNA) is pivotal in regulating pathological progression and may serve as a significant biomarker for early diagnosis, treatment, and management strategies for atherosclerosis. This study produced a self-priming amplification-accelerated CRISPR/Cas system-based method for the sensitive and selective detection of miRNA by merging Exo-III-assisted target recycling, self-priming-mediated chain extension, and the CRISPR/Cas12a system. The sensor comprises three stages: (i) the creation of a substrate template via Exo-III mediated target recycling and DNA ligase assisted ligation; (ii) the exponential isothermal reaction facilitated by DNA polymerase for signal amplification; (iii) the trans-cleavage activity of CRISPR/Cas12a after recognizing the amplification product generates signals. We employed miRNA-21 as a target. The strategy enables sensitive detection of miRNA-21 without the use of primers, and the unique design of the CRISPR/sgRNA complex efficiently mitigates background signal interference. The sensor can recognize single-base mutant homologous sequences and demonstrate a steady performance in complicated biological matrices. This sensor has been effectively employed to precisely assess miRNA-21 in engineered clinical samples, showcasing its significant potential in clinical diagnostics and of atherosclerosis.
February 7, 2025

Investigation of 2D Nb3C2-Based MXenes as the Anode Material for LIBs: A Theoretical Study
Hadiqa Naaz - ,
Fouzia Perveen Malik *- ,
Ayyaz Mahmood - , and
Ahmad Irfan
This publication is Open Access under the license indicated. Learn More
MXenes, two-dimensional transition metal carbides/nitrides, have gained substantial interest owing to their distinctive properties. This study utilizes density functional theory (DFT) calculations to study the electronic, magnetic, and thermoelectric properties of pristine, molybdenum (Mo), and Te-doped Nb3C2 monolayer MXenes. Both doped structures exhibit metallic characteristics with indirect band gaps, as revealed by band structure and density of states (DOS) analysis. This fulfills a crucial requirement for electrode applications in lithium-ion batteries (LIBs). Pristine Nb3C2 displays diamagnetic, while Mo doping induces ferromagnetism and Te doping leads to ferrimagnetism behavior. Notably, doping significantly impacts electronic and thermoelectric properties, Seebeck coefficient, electrical conductivity, and thermal conductivity, which demonstrably depend on the chosen structure. Te-doped Nb3C2 consistently exhibits a larger bandgap, less Seebeck coefficient, and lower thermal conductivity compared to Mo-doped Nb3C2 attributed to a narrow bandgap, exceptionally high Seebeck coefficient, and high thermal and electrical conductivity. Additionally, positive open-circuit voltage (OCV) values suggest favorable lithium-ion intercalation for all materials. Theoretical capacities of 592, 745, and 668 mAh/g are computed for pristine, Mo-doped, and Te-doped Nb3C2, respectively, comparable to reported values for pristine V3C2 (606.42 mAh/g). These results suggest that Mo- and Te-doped Nb3C2 MXenes exhibit potential as anode materials for LIBs due to their improved electronic conductivity, reduced operating voltage, and comparable theoretical lithium storage capacity.

Surface Repellency beyond Hydrophobicity: A Review on the Latest Innovations in Superomniphobic Surfaces
Yee Jack Lai - ,
Pei Ching Oh *- ,
Thiam Leng Chew *- , and
Abdul Latif Ahmad *
This publication is Open Access under the license indicated. Learn More
Superhydrophobic surfaces have long faced challenges in repelling low-surface-tension liquids like oil and alcohol, limiting their practical applications. Over the past few years, researchers have been actively looking for new alternatives to overcome this issue. Recently, superomniphobic surfaces have attracted significant interest due to their ability to repel both high- and low-surface-tension liquids. Compared with superhydrophobic surfaces, superomniphobic surfaces provide enhanced liquid repellency, making them more suitable for industrial and real-world applications. This Review explores the recent advancements in the fabrication of superomniphobic surfaces. Three basic wetting principles, Young’s, Wenzel’s, and Cassie–Baxter’s equations, are discussed. The vital role of low surface energy and high surface roughness of hierarchical and re-entrant structures in achieving a steady Cassie–Baxter state that has a low contact area between the solid surface and liquid droplet is emphasized. Additionally, a comprehensive description of various fabrication techniques, characterizations, and practical applications of superomniphobic surfaces is provided. Finally, the challenges and future prospects regarding this research area are addressed. This comprehensive review aims to inspire researchers to refine and enhance current development methods of superomniphobic surfaces and stimulate further exploration in the research field.

Investigation of an Adsorption Model of Wet Coal That Considers Coal Seam Gas Pressure and Temperature Effects
Xianwei Heng - ,
Hongsheng Li *- ,
Qingsong Li *- ,
Jinlei Fu - ,
Chunhong Yao - ,
Pingping Ye - ,
Shujin Zhang - , and
Yongshou Niu
This publication is Open Access under the license indicated. Learn More
To investigate the effects of gas pressure and temperature in different coal seams on the adsorption behavior of water-bearing coal, an equilibrium constant was introduced to combine the L-F model and dual-L model to construct an excess adsorption model that accounts for changes in the volume and density of the adsorption phase. The results showed that the newly developed model effectively described the gas adsorption behavior of coal under varying temperature and moisture conditions. In the initial stage of gas pressure increase, the methane molecules rapidly occupied the micropore adsorption sites, leading to a rapid increase in adsorption phase density. As the pressure increased, the adsorption sites gradually approached saturation, causing the increase in the adsorption phase density to slow. As the temperature increased, the kinetic energy of the gas molecules increased, leading to desorption and a further reduction in adsorption phase density. Moreover, a positive correlation was observed between excess adsorption and adsorption phase density, with significant temperature sensitivity. At higher adsorption phase densities, an increase in temperature led to a decrease in excess adsorption. Compared with the L-F model and dual-L model, the newly developed adsorption model demonstrated significant advantages in terms of fitting accuracy and physical significance, thus providing more accurate predictions of coal adsorption capacity under the combined effects of gas pressure, temperature, and moisture in coal seams.

Doxycycline-Loaded pH-Sensitive Microparticles as a Potential Site-Specific Drug Delivery System against Periodontitis
Ardiyah Nurul Fitri Marzaman - ,
Ulfah Mahfufah - ,
Nurul Fauziah - ,
Fadhlil Ulum Ar Rahman - ,
Nasyrah Hidayati - ,
Rafikah Hasyim - ,
Dian Setiawati - ,
Syaiful Choiri - ,
Nur Aisyah Nuzulia - ,
Aqilah Fidya Madani - ,
Maria Mir - ,
Andi Dian Permana - , and
Karima Qurnia Mansjur *
This publication is Open Access under the license indicated. Learn More
A significant obstacle to the healing process of periodontitis is the development of bacterial biofilms within the periodontal pockets. The efficacy of bacterial biofilm therapy is often hindered by the inadequate penetration of antibacterial agents and the nonspecific targeting of bacteria. This study proposes a novel strategy involving the utilization of pH-sensitive microparticles (MPs) of doxycycline (DOX) to enhance biofilm penetration and enable targeted delivery of DOX to infection sites associated with periodontitis. The MPs were developed using a double-emulsion technique with poly(d,l-lactide-co-glycolide) and chitosan in a 1:1 ratio. The morphology of DOX-MP exhibits a spherical form with a particle size of 3.54 ± 0.32 μm and a PDI of 0.221 ± 0.02. The DOX-MP also had great encapsulation efficiency (69.43% ± 5.32) and drug loading efficiency (14.81% ± 1.32) with regulated drug release kinetics and accelerated release rates under low-pH conditions. The antimicrobial activity was evaluated against Escherichia coli and Staphylococcus aureus, and the results indicated the absence of any viable bacterial colonies after 18 h at twice the minimum inhibitory concentration value. Hydrogel-based MPs deliver DOX to the periodontal pocket infection site for ease of use. In situ hydrogels used Pluronic F127 and F68 as the main polymer composition and hydroxypropyl methylcellulose as the adhesion polymer. This formulation exhibited a liquid state at room temperature (25 °C) but went through gelation at 36 °C. The formulation also had good mucoadhesive characteristics (42.65 ± 3.53 dyn/cm2) and good drug permeation at acidic pH in Mueller–Hinton Broth media with the addition of E. coli and S. aureus bacteria. Ex vivo antibacterial activity significantly reduced the microbial count, biofilm quantity, and metabolic activity, confirming the desired antibacterial effect. Hence, the utilization of free drugs and DOX-MPs did not exhibit a notable dissimilarity, showing that integrating the drug into the matrix was not hindering its antibacterial efficacy.

How the Orientation of BN Units Influences the Aromaticity of Some Iminobora-Benzenes
Luz Diego *- ,
David Arias-Olivares - ,
Diego V. Moreno - ,
Erick Cerpa - , and
Rafael Islas *
This publication is Open Access under the license indicated. Learn More
In the current work, the impact of the orientation of the BN units in some proposed isomers of iminobora-benzene (B6C6N6H6) is analyzed. The analysis is oriented toward determining whether the orientation plays an important role in electronic delocalization (aromaticity). The alternation of the BN units generates several isomers, which were built arbitrarily and systematically with the main goal of measuring their respective electronic delocalization. For the analysis of aromaticity, multiple methodologies (AdNDP, AV1245, AVmin, ELF, LOL, MICD, and Bind) were employed, all of which produced consistent trends. Moreover, the alternation of the BN units affects not only electronic delocalization but also relative stability, with relative energy values of up to 85 kcal/mol observed among the isomers. Interestingly, the most aromatic isomer is the least stable isomer, while the most stable isomer is, with some methodologies, the least aromatic.

Research and Application of Composite Functional Dust Suppressant for the Slope Road of a Metal Mine
Ming Li - ,
Yuanqi Xu *- ,
Yin Chen - ,
Shouqiang Li - ,
Jianbang Wang - ,
Wei Pan - , and
Zijun Li
This publication is Open Access under the license indicated. Learn More
In addressing the inadequacies of bonded dust suppressants employed in mining road applications, a novel approach is proposed for the research and development of a multifunctional road surface dust suppressant. A moisturizing functional component was added to enhance the fluidity and penetration capabilities of the dust suppressant; it can improve the coupling efficiency between the dust suppressant and the dust particles and then enhance the strength and thickness of the cemented layer of the dust suppressant. Fenugreek gum is selected as the bonding functional component due to its abundance in hydrophilic groups, facilitating enhanced coupling compatibility among the functional components and improving the coupling strength and crush-resistant performance of the dust suppressant cemented layer. The test method was proposed to simulate the action of vehicle roll, and the parameter of the abrasive resistance ratio is used to assess this effect. The optimized ratio of the multifunctional dust suppressant was obtained through laboratory experiments, and the results showed that the wind erosion rate was 36.0% at a wind speed of 8.0 m/s, and the abrasive resistance ratio was 72.9%. A field test was carried out in a metal mine, and the results show that the 24-h total dust suppression efficiency of the underground ramp without car and with car passage is 94.43% and 82.96%, respectively, which indicates that the dust suppressant has a certain performance resistance to vehicle rolling. By analyzing the microphotographs of dust samples, because of the synergistic effect of different functional components, the dust clusters in the solidified layer after treatment are interconnected to form a large number of curved and folded three-dimensional network coupling structures, and the wind erosion resistance and wear resistance are significantly improved.

Statin Therapy before Percutaneous Coronary Intervention: A Novel Bridge between Thrombin and Thrombomodulin for Enhanced Cardiovascular Protection
Zhen Wang - ,
Bin Lai - ,
Xiaoli Shi - ,
Xiaochen Wang - ,
Xiaohong Fang - ,
Yujie Wei *- , and
Xiaofeng Wang *
This publication is Open Access under the license indicated. Learn More
Percutaneous coronary intervention administration of statins enhances the thrombin–thrombomodulin (TM) interaction, which is critical for the prevention of post-procedural cardiovascular complications. Atomic force microscopy showed that statins increased the single molecule rupture forces between thrombin and TM, suggesting a strengthened complex. This was supported by surface plasmon resonance, which showed an enhanced binding affinity under the statin treatment. Molecular docking and dynamics simulations revealed that statins can bind to both thrombin and TM, forming stable complexes that facilitate protein C activation. Clinically relevant doses of statins were found to significantly enhance the thrombin–TM interaction, potentially reducing the risk of myocardial infarction and stent thrombosis by augmenting the endothelial anticoagulant properties through the thrombin–TM pathway. By acting as a bridge, statins foster more stable thrombin–TM complexes, supporting endogenous anticoagulant mechanisms and leading to better cardiovascular outcomes.

Sulfated Flavonoids from Phyllospadix (Zosteraceae) Taxa from Baja California, Mexico
Diego Rodríguez-Hernández - ,
Jose Miguel Sandoval-Gil - ,
Kjersti Hasle Enerstvedt - ,
Susana Villa Gonzalez - ,
Alejandra Ferreira-Arrieta - ,
Alexandros G. Asimakopoulos - , and
Monica Jordheim *
This publication is Open Access under the license indicated. Learn More
Sulfated flavonoids, a class of polyphenols integral to plant secondary metabolism and chemical defense, exhibit notable pharmacological potential. Seagrasses, marine angiosperms with critical ecological and socioeconomic roles, often accumulate these compounds in high concentrations. However, their complex chemical profiles─including closely related sulfated flavonoids─are challenging to characterize due to potential degradation during extraction. This study provides the first comprehensive analysis of sulfated flavonoids in Phyllospadix scouleri alongside a comparative analysis of P. torreyi. The Phyllospadix genus, known for forming productive intertidal meadows on rocky Pacific coastlines of North America, serves as a valuable model for understanding flavonoid diversity and adaptation in marine environments. From P. scouleri foliar tissues, we isolated and identified 1 phenolic acid and 15 sulfated flavonoids (HPLC-DAD, NMR, LC-MS), including previously undescribed 6-hydroxyflavonoid disulfates and monosulfates, and flavonoids not earlier reported for the genus. Lower amounts of sulfated glycosides were also tentatively identified in both species for the first time. The flavonoid profiles showed clear species-specific patterns: P. scouleri primarily produced 6-hydroxyflavonoids (70%), while P. torreyi favored 5- and 6-methoxyflavonoids (60 and 70%). Samples collected from nearby locations in May 2024 from both species showed similar flavonoid concentrations (∼20 mg/g DW) and comparable ratios between total flavonoids and rosmarinic acid (∼6:1). P. torreyi exhibited more disulfated flavonoids (84.3%) than monosulfated types (11.9%), whereas P. scouleri had 25.2% disulfated and 66.5% monosulfated flavonoids. Given the proven link between phenolic compounds and the physiological acclimation of surfgrasses to emersion during intertidal periods, as well as to marine heatwaves, this study provides a robust baseline for further research into the basic chemical ecology of these compounds and their responses to climate change.

Proline-Modified (RW)n Peptides: Enhancing the Antimicrobial Efficacy and Selectivity against Multidrug-Resistant Pathogens
Anderson Sunda-Meya *- and
Nsoki Phambu
This publication is Open Access under the license indicated. Learn More
The growing threat of multidrug-resistant (MDR) bacteria necessitates the development of novel antimicrobial agents. This study investigates the potential of proline-modified (RW)n peptides as a platform for combating MDR pathogens with minimal toxicity. We synthesized and evaluated (RW)n peptides (n = 4, 6, and 8) with and without central proline residues against five clinically relevant bacterial strains, including ESKAPE pathogens. Antimicrobial activity, cytotoxicity, and synergistic effects with conventional antibiotics were assessed. Proline incorporation significantly enhanced the peptide selectivity and broadened the spectrum of activity, particularly against Gram-negative bacteria. RW6P and RW8P demonstrated exceptional efficacy (MICs ≤ 0.25 μg/mL) against methicillin-resistant Staphylococcus aureus and Escherichia coli with minimal toxicity to human cells. Notably, RW8P restored ampicillin susceptibility in Pseudomonas aeruginosa (MIC < 0.25 μg/mL) without dose-dependent toxicity. Exceptionally, RW6-2P demonstrated efficacy against all Gram-positive and Gram-negative bacteria, except Klebsiella pneumoniae (Kp), without toxicity. Furthermore, several Gram-negative isolates were rendered susceptible to vancomycin when combined with these peptides, addressing a key limitation of glycopeptide antibiotics. Gram-negative Klebsiella pneumoniae (Kp) was rendered susceptible to vancomycin when combined with RW4P and RW6-2P. RW4P and RW6-2P, with and without antibiotics, have shown selectivity. This study presents proline-modified (RW)n peptides as promising candidates for developing broad-spectrum antimicrobials with enhanced selectivity and the potential to revitalize existing antibiotics against MDR pathogens.

Trends and Hotspots in Nanomedicine Applications for Pain: A Bibliometric Analysis from 1999 to 2024
Shuailei Wang - ,
Yumiao He - , and
Yuguang Huang *
This publication is Open Access under the license indicated. Learn More
Background: Pain, especially chronic pain, is a leading cause of individuals seeking medical attention and presents a significant public health challenge due to its widespread prevalence and associated healthcare costs. Nanomedicine has shown considerable potential in pain management research. However, there is a lack of comprehensive bibliometric and trend analyses that explore the current status, research hotspots, and future directions of nanomedicine applications in pain. Methods: To fill this gap, we analyzed English language publications related to nanomedicine and pain from the Web of Science Core Collection, spanning the period from January 1, 1999, to May 24, 2024. The analysis focused on publication trends, contributions by countries/regions, institutions, journals, research categories, prominent authors, key references, and keywords. Results: A total of 2370 papers were included. China leads in the number of published papers (785, 33.12%) and hosts numerous high-output institutions and funding agencies, followed by the USA. The International Journal of Pharmaceutics emerged as the leading journal in terms of publication volume. A clear interdisciplinary platform has been established between nanomedicine and the field of pain. “Nanoparticles” and “drug delivery” were identified as high-frequency keywords. The drug delivery systems for pain treatment were considered the main research hotspots, particularly for chronic pain. The keyword citation bursts indicate that the pain of biomarker monitoring is a future trend. Conclusions: The application of nanomedicine in pain has advanced rapidly. Increased funding and international collaboration are necessary with future potential to expand from pain treatment to monitoring and diagnosis.
February 6, 2025

Greenhouse Gas Mass-Balance in Conventional Activated Sludge Wastewater Treatment: A Case Study in Mexico for Developing Countries
Pablo Morales-Rico - ,
Jessica Ramos-Díaz - , and
Frédéric Thalasso *
This publication is Open Access under the license indicated. Learn More
While numerous studies report methane emissions from wastewater treatment plants (WWTPs) in developed countries, few address emissions from plants in developing countries, where outdated technologies, such as the lack of enhanced primary and sludge treatment, are common. Moreover, these studies often rely on indirect calculations rather than direct measurements. Our study fills this gap by providing unit-process-level direct measurements of methane emissions in a conventional WWTP in Mexico, serving as a case study for developing countries. A standard plant was selected and visited on five occasions. It includes a primary settler, an aerated reactor, and a secondary settler, with no sludge treatment in place. Our findings revealed a CH4 emission factor of 0.396 ± 0.218 g CH4 m–3 of treated water, with the primary settler accounting for 72.3 ± 15.9% of emissions, and the aerated reactor contributing 27.7 ± 15.9%. Notably, the emission factors are comparable to those reported for plants with more advanced treatment technologies, suggesting that technological obsolescence may not significantly enhance CH4 emissions. Methanotrophy in the aerated reactor was a key process, oxidizing 91–98% of the CH4 transported from the primary settler. Additionally, a carbon dioxide (CO2) emission factor of 97.4 ± 34.4 g CO2 m–3 was measured, primarily from the aerated reactor, consistent with the plant’s overall treatment efficiency. These findings provide crucial data for understanding greenhouse gas emissions from WWTPs in developing regions and highlight the need for targeted mitigation strategies.

Comparison of the Macro Chain Transfer Agent and the Macro Azo Initiator Based on the Poly(3-hydroxy Butyrate) in the Polymerization Kinetics of Methyl Methacrylate
Baki Hazer - and
Özgür Keleş *
This publication is Open Access under the license indicated. Learn More
Poly(3-hydroxybutyrate) (PHB) derivatives are attractive for sustainable polymer production, yet their role in controlling radical polymerization kinetics remains underexplored. In this study, we compare the polymerization kinetics of methyl methacrylate (MMA) using two PHB-based macroinitiators: a macro chain transfer agent (PHB-macro reversible addition-fragmentation chain transfer (RAFT)) and a macroazo initiator (PHBai). RAFT polymerizations (PHB-R-PMMA) were conducted at 70 °C with PHB-macro RAFT in the presence of 2,2′-azobis(isobutyronitrile), while conventional free radical polymerizations (PHBaiPMMA) were carried out using PHBai under identical conditions. The RAFT system exhibited a slightly lower overall rate constant (k = 1.11 × 10–4 L/mol·s) compared to the azo-initiated system (k = 1.28 × 10–4 L/mol·s). Both systems showed a gradual decrease in the PHB content over time, indicating effective copolymer formation with increasing MMA incorporation. Activation energies for PHB-macro RAFT and PHBai were calculated as 0.88 and 1.05 kJ/mol, respectively, demonstrating RAFT’s superior control over molecular architecture. The resulting PHB-PMMA block copolymers offer promising applications in orthopedic surgery (e.g., bone cements), packaging, medical implants, drug delivery, and dental materials. This study provides the first direct comparison of PHB-based macro RAFT and azo systems for MMA polymerization, highlighting RAFT’s advantage in achieving controlled polymer architectures and expanding biomedical and industrial utility.

Unlocking Nature’s Shield: The Promising Potential of CRISPRa in Amplifying Antimicrobial Peptide Expression in Common Bean (Phaseolus vulgaris L.)
Mariana Rocha Maximiano - ,
Lucas José de Sousa - ,
Gabriel Cidade Feitosa - ,
Maria Eduarda Melo Lopes - ,
Brisa Ortega - ,
Raquel dos Santos Madeiro - ,
Fabiano Touzdjian Pinheiro Kohlrausch Távora - ,
Bruna Medeiros Pereira - ,
Osmundo Brilhante de Oliveira Neto - ,
Cirano José Ulhôa - ,
Ana Cristina Miranda Brasileiro - ,
Francisco José Lima Aragão - ,
Angela Mehta *- , and
Octávio Luiz Franco *
This publication is Open Access under the license indicated. Learn More
This study proposes using the CRISPR transcriptional activation strategy to modulate the expression of genes encoding defense proteins and antimicrobial peptides (AMPs) in Phaseolus vulgaris. Three genes (PvD1, Pv-thionin, and Pv-lectin) were selected and targeted by the CRISPR–dCas9–TV-mediated transcriptional activation complex in the P. vulgaris L. hairy root. RT-qPCR investigated their activation efficiency. The eGFP-positive transgenic hairy roots exhibit enhanced expression of targeted genes compared to that of control roots. A moderate increase of 1.37-fold in PvD1 gene expression was observed in transgenic hairy roots, while 6.97-fold (Pv-lectin) and 5.70-fold (Pv-thionin) increases were observed. Importantly, no off-target effects of sgRNAs were detected, ensuring the precision and safety of the CRISPR–dCas9–TV strategy. The present article is a proof-of-concept study, and it has succeeded in demonstrating the efficiency of the CRISPR–dCas9–TV strategy in modulating the expression of target genes in P. vulgaris, paving the way for an alternative approach to protecting such essential crop plants.

Site-Specific Functionalization of Recombinant Spider Silk Using Enzymatic Sortase Coupling
Rajeev Pasupuleti - ,
Ronnie Jansson - ,
Ida Isacsson - ,
Felicia Hogan - ,
Mona Widhe - , and
My Hedhammar *
This publication is Open Access under the license indicated. Learn More
Functionalization of biomaterials with extra protein domains will expand their functional roles in biomedical research. The recombinant spider silk protein FN-4RepCT has been shown able to adapt various formats like coatings, nanowires, and macroscopic fibers. Functionalizing these various formats of FN-4RepCT in a site-specific manner will provide the next generation of biomaterials. The current study reports an enzymatic (sortase A) coupling method to site-specifically functionalize various formats of FN-4RepCT with target proteins. The approach is demonstrated with three different functional proteins: the IgG-binding Z-domain, a single-chain variable fragment with specificity for CD38 (scFvCD38), and the antibacterial endolysin Sal-1. The target proteins were produced with an LPETGG sortase recognition tag at the C-terminus to enable coupling. Moreover, a comparative analysis of sortase coupling efficiency of the target proteins was performed using two different silk protein variants, FN-4RepCT with one N-terminal glycine (G-silk) and five N-terminal glycines (G5-silk). The functionalized silks were assessed by using protein gel electrophoresis, fluorescence microscopy, surface plasmon resonance, and a biochemical assay. Results showed that G5-silk is more efficient for sortase coupling of the target proteins in solution as well as to silk coatings, when compared to G-silk. In all cases, the target proteins, the Z-domain, the scFvCD38 fragment, and Sal-1, retained their specific activity after sortase coupling. To conclude, the sortase coupling strategy is a mild and efficient approach to functionalize various silk formats with small (Z-domain) or larger (scFvCD38, Sal-1) functional molecules.

Preparation and Application of a Zinc Oxide/Microcrystalline Cellulose Composite as a Cure Activator in Comparison with a Commercial Zinc Oxide Composite
Phakphimon Wetchakama - ,
Supparoek Boopasiri - ,
Pongdhorn Sae-Oui - ,
Poonsuk Poosimma - , and
Chomsri Siriwong *
This publication is Open Access under the license indicated. Learn More
This study aimed to synthesize a new grade of ZnO composite by depositing nanosized ZnO on microcrystalline cellulose (MCC), named MCC-ZnO, and compared its performance as a cure activator with an existing commercial ZnO composite using inorganic nanoparticles as a supporting core, named herein as In-ZnO. The results reveal that the synthesized MCC-ZnO consisted of approximately 50% wt. of nanosized ZnO, whereas the commercial one contained approximately 60% wt. When incorporated into styrene–butadiene rubber (SBR), both ZnO composites performed effectively as cure activators, resulting in decreases in scorch time and cure time in association with an increase in torque difference (state of cure). At a given content, MCC-ZnO showed superior cure activation efficacy to In-ZnO, as evidenced by the higher torque difference, which may be attributed to the smaller particle size of ZnO in MCC-ZnO. Regardless of the ZnO composite type, tensile strength, hardness, and modulus kept increasing as the ZnO composite content increased up to 5 phr. Tear strength also increased and reached its maximum at 3 phr for both ZnO composites. The results clearly reveal the potential of using MCC-ZnO to replace conventional ZnO in the production of more environmentally friendly rubber products.

Enabling the Ultraenrichment of Colloidal Particles via Continuous Droplet Manipulation
Tianyi Lu - ,
Miaoran Liu - ,
Yifei Xiao - ,
Yimeng Xu - ,
Yu Wang - ,
Ziyi Dai *- , and
Kai Qian *
This publication is Open Access under the license indicated. Learn More
Concentration and uniform deposition of particles during droplet evaporation remain significant challenges in analytical systems. This natural and appropriate design of the processing steps can effectively bridge the gap between the low-concentration test substance and the accuracy of the test tool and therefore has attracted widespread academic and industrial attention. However, conventional static evaporation faces two major challenges: limited concentration efficiency and nonuniform particle deposition due to the coffee-ring effect. Here, we introduce a “dynamic enrichment” method based on a magnetically actuated droplet manipulation platform, which fundamentally alters the traditional static concentration process. This approach enables both superior enrichment and uniform particle distribution on superhydrophobic surfaces through controlled droplet movement. We systematically investigated the enrichment behavior using model particles of varying densities and sizes under different experimental conditions, including droplet volume and initial concentration. The method demonstrates consistent performance across these diverse particle properties, achieving a higher concentration efficiency and more uniform deposition compared to static enrichment. Through characterization and mechanistic statements, we show that this platform could potentially serve as a foundation for developing sensitive analytical techniques, particularly considering that the working range of particle properties aligns well with those of common biological and chemical analytes.

Synergistic Combination of Polydopamine and Polypyrrole in Natural Pectin/PVA-Based Freestanding Electrodes for High-Performance Supercapacitors
Tzu-Yuan Yen - ,
Jo-Ying Liu - ,
Jincy Parayangattil Jyothibasu - ,
Hongta Yang - ,
Shan-Ho Chan - ,
Hsiu-Li Lin - ,
Yi-Ming Sun - , and
Rong-Ho Lee *
This publication is Open Access under the license indicated. Learn More
In this study, poly(vinyl alcohol) (PVA)/pectin/polypyrrole (PPy) and PVA/pectin/polydopamine (PDA)/PPy hydrogel films were prepared for use as supercapacitor electrodes. The synergistic effect of PDA and PPy on the electrochemical performance of the PVA/pectin/PDA/PPy hydrogel electrode was studied. PVA/pectin composite films (VE10, VE91, VE73, and VE55) with varying pectin proportions were prepared by cross-linking PVA with glutaraldehyde to serve as flexible and stretchable gel substrates for supercapacitor electrodes. PPy was synthesized on the surface of PVA/pectin films via chemical bath deposition. The incorporation of optimized pectin significantly enhanced the PPy content and the capacitance of the PVA/pectin/PPy film (VE73/PPy-90), achieving a measured value of 463.1 mF/cm2, which is notably higher than that of films without pectin. To further enhance the surface capacitance of the PVA/pectin/PPy composite, PDA was synthesized in situ on the surface of the PVA/pectin electrode using a chemical bath, followed by PPy polymerization. The synergistic combination of PDA and PPy resulted in a much higher areal and specific capacitance of 1575.7 mF/cm2 and 262.6 Fg1– at a current density of 1 mA/cm2 for the PVA/pectin/PDA/PPy (VE73/DA/PPy-90) gel electrode. After charge–discharge cycle testing at a current density of 1 mA/cm2, the VE73/PPy-90 and VE73/DA/PPy-90 gel electrodes retained 80% and 70% of their initial capacitance, respectively, indicating reasonable cycle stability. The areal and specific capacitances of the symmetric supercapacitor based on the VE73/DA/PPy-90 electrode, estimated from the galvanostatic charge/discharge plots, were approximately 125.0 mF/cm2 and 20.8 F g–1, respectively, at a current density of 1 mA/cm2. The device exhibited moderate electrochemical stability, retaining 68% of its capacitance after 10,000 galvanostatic charge/discharge cycles at a current density of 1 mA/cm2.

Rapid and On-Site Approaches for Determination of Polycyclic Aromatic Hydrocarbons in Water and Air by Surface-Enhanced Raman Spectroscopy
Xinying Ni - ,
Yile Wang - ,
Mengping Zhang - ,
Gengxin Cui - ,
Xiao Meng - ,
Wenwen Chen - ,
Meng Jin - ,
Hua Shao - ,
Fang Zhang *- , and
Cuijuan Wang *
This publication is Open Access under the license indicated. Learn More
Polycyclic aromatic hydrocarbons (PAHs) represent a class of carcinogenic, teratogenic, and mutagenic aromatic organic pollutants that are ubiquitous in the environment. The rapid and on-site detection of PAHs remains a challenge. This study proposes point-of-use (POU) surface-enhanced Raman spectroscopy (SERS)-based strategies for the qualitative and quantitative analyses of PAHs in environmental water and air. The results demonstrate clear correlations between the signal intensity and the logarithmic concentration of PAHs in water (ranging from 2.5 to 100 ppb), with satisfactory recovery and reproducibility. A similar trend was observed for PAHs on glass fiber filters modified with silver nanoparticles (AgNPs@GF filter). Specifically, the limits of detection (LOD) for fluoranthene, phenanthrene, and pyrene in water were 0.7, 1.0, and 0.1 ppb, respectively, while the LOD for fluoranthene, phenanthrene, and pyrene on the AgNPs@GF filter were 9.11, 18.18, and 14.59 ppb. Recovery rates in spiked real water and filters ranged from 83% to 126%, and the entire detection process was completed within 1 min. These findings highlight the significant potential of this method as a powerful tool for rapid on-site analysis of PAHs in various environmental matrices.
February 5, 2025

PBDT-[(Bn)mim][TFSI]-LiTFSI Membranes: A New and Effective Solid Molecular Ionic Composite Electrolyte for Li-Ion Batteries
Soha Aldroubi *- ,
Radu Andrei - ,
Julian Richard Tolchard - , and
Nicolas Louvain
This publication is Open Access under the license indicated. Learn More
Solid electrolytes in Li-ion batteries offer enhanced safety and stability and contribute to improved energy density. In this study, a novel approach to synthesize a solid molecular ionic composite as an electrolyte for Li-ion batteries using 1-benzyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide [(Bn)mim][TFSI] ionic liquid as the principal component, a rigid polymer poly(2,2′-disulfonyl-4,4′-benzidine terephthalamide) (PBDT), and LiTFSI salt was explored. The composition of the membrane was systematically varied, with the percentage of polymer fixed at 10%, while the percentages of ionic liquid and LiTFSI salt were modified. The electrochemical performance of the resulting membranes was evaluated. Remarkably, the membrane containing 10% polymer, 10% LiTFSI salt, and 80% ionic liquid demonstrated exceptional electrochemical properties with a capacity of 150 mAh/g in LFP-Li half-cell, closing the theoretical capacity of LiFePO4. This membrane exhibited high conductivity and excellent stability, making it a promising candidate for use as an electrolyte in Li-ion batteries. The findings of this study provide valuable insights into the design and optimization of polymer-based electrolyte membranes for advanced energy storage applications.

Ti3C2Tx MXene Additives for Enhanced Pool Boiling Regime
Saketh Merugu - ,
Md Moynul Hasan - ,
Anupma Thakur - ,
Jacob Patenaude - ,
Babak Anasori - ,
George Choueiri - , and
Anju Gupta *
This publication is Open Access under the license indicated. Learn More
This study investigates the potential applications of MXenes as an additive in heat-exchanging fluids under atmospheric pressure conditions. A low concentration of 0.1 wt % titanium carbide (Ti3C2Tx) MXene-enhanced deionized water altered the boiling regime by demonstrating high critical heat flux (CHF) of 2110.1 kW/m2 and heat transfer coefficient (HTC) 163.6 kW/m2 °C, representing a 70.1% increase in CHF and a 213.5% increase in HTC compared to deionized water. Rheological studies were conducted to determine the optimal MXene concentration for long-term stability in the base fluid, ensuring suitability for large-scale industrial applications. Notably, Ti3C2Tx MXene dispersion demonstrated an 11% enhancement in CHF and a 45% enhancement in HTC compared to the highest reported values for Ag/ZnO-enhanced fluids on plain copper substrates in the literature. This shift in boiling regime is attributed to a combined mechanisms involving thermophoretic and Brownian motion that facilitated the circulation of the Ti3C2Tx MXene flakes before their stratification on the copper heater surface, which further led to improved interfacial properties such as surface roughness, wettability, and conductivity. This study provides insights on rheological property modulation and Ti3C2Tx MXene enhanced heat transfer fluid-surface interactions in pool boiling efficiency.

Permeability Prediction and Potential Site Assessment for CO2 Storage from Core Data and Well-Log Data in Malay Basin Using Advanced Machine Learning Algorithms
Md Yeasin Arafath *- ,
AKM Eahsanul Haque - ,
Numair Ahmed Siddiqui - ,
B. Venkateshwaran - , and
Sohag Ali
This publication is Open Access under the license indicated. Learn More
Establishing a potential site characterization for carbon dioxide (CO2) storage in geological formations anticipates the appropriate reservoir properties, such as porosity, permeability, and so forth. Well logs and seismic data were utilized to determine key reservoir properties, including volume of shale, porosity, permeability, and water saturation. These properties were cross validated with core data sets to ensure accuracy. To enhance permeability estimation, sophisticated machine learning (ML) methods were employed, categorizing permeability into five classes ranging from extremely good (0) to very low (4). Two ML models, Naïve Bayes (NB) and multilayer perceptron (MLP), were applied to predict permeability. The MLP model outperformed the NB model, achieving 99% training accuracy and 93% testing accuracy, compared to 78 and 73%, respectively, for the NB model. The resulting comprehensive permeability model revealed the distribution across three stratigraphic layers: the B100 zone exhibited extremely low permeability, suitable as a caprock, while the D35-1 and D35-2 zones demonstrated excellent permeability, indicating potential as CO2 storage reservoirs. The “X” field reservoir, located at depths exceeding 1300 m, meets the depth requirements (1000–1500 m) for CO2 storage. Our integrated approach, combining empirical and ML-based calculations with core data and well logs, proved effective in characterizing the reservoir. The lithological model defined nonreservoir sections between the clay and silt lines, identifying important caprocks and interbedded shale/clay intervals. Seismic profiling confirmed the B100 zone as a continuous caprock overlying the D group reservoir zone, crucial for preventing upward CO2 migration. This comprehensive analysis supports the potential of the “X” field in the Malay Basin as a viable site for CO2 storage, contributing to the ongoing efforts in carbon capture and storage research.

Single Amino Acid Changes Impact the Ability of Drosophila melanogaster Cecropins to Inhibit Growth of Providencia Pathogens
Marla J. Forfar - ,
Christopher R. Feudale - ,
Lauren E. Shaffer - ,
Grace M. Ginder - ,
Marion E. Duval - ,
Michelle Vovsha - ,
Quinn B. Smith - ,
Moria C. Chambers *- , and
Sarah J. Smith *
This publication is Open Access under the license indicated. Learn More
As antibiotic-resistant bacteria spread worldwide, the need to develop novel antimicrobial agents is urgent. One rich source of potential antimicrobials is the insect immune system, as insects produce a wide range of antimicrobial peptides (AMPs) with diverse sequences and structures. Insects also encounter many bacterial pathogens, some of which are closely related to pathogens of clinical relevance. However, despite interest in AMPs as therapeutics, the relationships between the amino acid sequence, biophysical properties, antimicrobial activity, and specificity are still not generalizable. To improve our understanding of these relationships, we assessed how single amino acid changes in cecropin AMPs produced by the fruit fly, Drosophila melanogaster, impact both their structure and their ability to inhibit the growth of Providencia species isolated from wild-caught D. melanogaster. These pathogens are of particular interest as they have a range of virulence in fruit flies, and work in vivo suggests that differences in virulence could be partially attributable to differential susceptibility to AMPs. D. melanogaster cecropins are 40 amino acids long but vary at only 5 residues with largely conservative changes. We found that these changes could impact inhibitory concentrations by up to 8-fold against Providencia species. Our investigation focused on a single amino acid position due to the importance of a flexible “hinge” in cecropin function. We found that altering the identity of this amino acid alone greatly impacted antimicrobial activity, changing bacterial susceptibility up to 16-fold. Generally, Providencia species that are less virulent in vivo are more susceptible to cecropin AMPs in vitro. We also observed differences in the kinetics of permeabilization and bacterial killing between species, suggesting that peptide-membrane interactions were differently affected by single amino acid changes and that bacteria in this genus may vary in their membrane composition.

Bi2W2O9 Nanoflakes Synthesized via a Hydrothermal Method: Antibacterial Potency and Cytotoxicity Evaluation on Human Dermal Fibroblasts
Muthamizh Selvamani - ,
Dilipan Elangovan *- ,
Ali Alsalme - ,
Arul Varman Kesavan *- ,
Ganeshraja Ayyakannu Sundaram - , and
A. Santhana Krishna Kumar *
This publication is Open Access under the license indicated. Learn More
The prevalence of disease and death caused by pathogenic microbes is on the rise, and increasing rates of antibiotic resistance are concerning. This study investigates the antibacterial properties and cell viability (NHDF) behavior of synthesized Bi2W2O9 nanoflakes. The Bi2W2O9 nanoflakes were synthesized using the hydrothermal method, and their physical and compositional stability was analyzed through various characterization techniques, including X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), Fourier transform infrared (FTIR), Raman, and DRS-UV. The Bi2W2O9 nanoflakes demonstrated promising antibacterial properties, with no significant cytotoxic effects, such as cell death or detachment, observed. This study confirms that Bi2W2O9 nanoflakes exhibit antibacterial activity against oral pathogens while maintaining 90% cell viability in normal human dermal fibroblast cell lines, paving the way for new therapeutic options for the treatment of oral infections.

Dose-Dependent Application of Silver Nanoparticles Modulates Growth, Physiochemicals, and Antioxidants in Chickpeas (Cicer arietinum) Exposed to Cadmium Stress
Abeer Elhakem - ,
Jiahao Tian - ,
Hilal Yilmaz - ,
Wenjing Mao - ,
Lisong Shao - ,
Sipan Soysal - ,
Mohammad Faizan *- ,
Jian Gao *- , and
Pravej Alam
This publication is Open Access under the license indicated. Learn More
The present study was intended to investigate the effects of silver nanoparticles (Ag NPs) on chickpea plants grown in cadmium (Cd)-contaminated soil. Chickpea seeds sown in earthen pots (filled with soil) were subjected to Cd stress (100 μM) in the form of CdCl2 (10 mL) 10 days after sowing (DAS). Exogenous applications with Ag NP concentrations 50, 100, and 200 μM were used to observe their effects on Cd-stressed plants. Growth, biochemical, and stress parameters were studied. Results showed that Ag NPs positively affected plant growth and ameliorated the toxic effects of Cd stress. Plant height, fresh weight, dry weight, total carotenoid content, rubisco activity, and net photosynthetic rate (PN) were significantly decreased by Cd stress but enhanced by 28, 29, 31, 30, 33, and 35%, respectively, by foliar application of Ag NPs. Similarly, Ag NPs increased the activity of superoxide dismutase (61%), catalase (58%), and peroxidase (68%) and reduced the malondialdehyde (28%) and hydrogen peroxide (23%) in chickpea plants. Protein content was also increased by the application of Ag NPs (16%). Furthermore, the addition of Ag NPs decreased the plant Cd content. According to the current study, adding Ag NPs to plants under Cd stress improved their growth and photosynthesis by reducing Cd absorption and improving plant stress tolerance.

Molecular Glue-Design-Evaluator (MOLDE): An Advanced Method for In-Silico Molecular Glue Design
A. S. Ben Geoffrey - ,
Deepak Agrawal *- ,
Nagaraj M. Kulkarni - , and
Manonmani Gunasekaran
This publication is Open Access under the license indicated. Learn More
Protein function modulation using small-molecule binding is an important therapeutic strategy for many diseases. However, many proteins remain undruggable due to the lack of suitable binding pockets for small-molecule binding. Proximity-induced protein degradation using molecular glues has recently been identified as an important strategy to target undruggable proteins. Molecular glues were discovered serendipitously and as such currently lack an established approach for in-silico-driven rationale design. In this work, we aim to establish an in-silico method for designing molecular glues. To achieve this, we leverage known molecular glue-mediated ternary complexes and derive a rationale for the in-silico design of molecular glues. Establishing an in-silico rationale for molecular glue design would significantly contribute to the literature and accelerate the discovery of molecular glues for targeting previously undruggable proteins. Our work presented here and named Molecular Glue-Designer-Evaluator (MOLDE) contributes to the growing literature of in-silico approaches to drug design in-silico literature.

Valorizing Banana Peel Waste into Mesoporous Biogenic Nanosilica and Novel Nano-biofertilizer Formulation Thereof via Nano-biopriming Inspired Tripartite Interaction Studies
Ajay Kumar - ,
Rishabh - ,
Neetu Singh *- ,
Yogendra K. Gautam - ,
Priya - , and
Namrata Malik
This publication is Open Access under the license indicated. Learn More
The present study attempts to valorize banana peel waste (BPW) into high-value precipitated nanosilica-based agri-input. XRD analysis revealed smaller-sized biogenic nanosilica (BNS) with an increase (without heating) or decrease (with heating) in the duration of acid pretreatment during the pre-calcination step. The highest BNS yield was recorded in post-calcinated BPW ash involving simultaneous acid and heat treatment (1 h) (SA-3). FTIR analysis displayed an intense peak at 1078.3 cm–1, indicating “Si–O–Si bond” asymmetric vibrations. FESEM-EDX micrographs revealed high-purity BNS of predominantly spheroid morphology. The BJH plot exhibited mesoporous nanosilica with a median pore diameter of ∼33.82 nm. The bipartite interaction of 0.001 g mL–1 BNS signifies growth-promoting effects on Bacillus subtilis (BS) and Raphanus sativus (RS). The nano-primed RS seeds showed higher germination indices over non-primed seeds at 0.001 g of BNS mL–1. Further, the nano-biopriming studies showed the synergistic response of BNS and BS interaction on RS seeds in terms of higher seedling growth, biomass content, and stress tolerance index. The findings open new avenues for developing nano-biofertilizer formulations that serve multifaceted functions such as waste management and biomass valorization into value-added products and fulfill sustainable development goals.

Enhancing CO2 Capture and Conversion to Formic Acid via a Membrane-Photocatalytic Hybrid System with ZnO–ZnS Heterojunction Catalyst
Andi Rina Ayu Astuti - ,
Wibawa Hendra Saputera *- ,
Danu Ariono - ,
I Gede Wenten - , and
Dwiwahju Sasongko
This publication is Open Access under the license indicated. Learn More
A combined approach for CO2 capture and photoreduction provides a comprehensive solution to address exhaust emissions. This study aims to develop a hybrid system integrating membrane contactor and photocatalytic technology for CO2 conversion to formic acid by optimizing the synthesis of ZnO–ZnS heterojunction photocatalysts through controlled variations in precursor concentrations and calcination temperatures. The catalysts are characterized to assess their structural and optical properties, photocatalytic activity, stability and reaction kinetics. Additionally, the photocatalytic performance is also tested using a model gas composition that simulates power plant emission with UV or visible light serving as the energy source. The synthesized ZnO–ZnS catalysts exhibit diffraction patterns consistent with standard references, with a measured band gap interval of 3.06–3.13 eV. Among the three most effective catalysts, labeled as Z1 (ZnO:ZnS ratio of 1:2 at 400 °C), Z2 (ZnO:ZnS ratio of 1:1 at 400 °C), and Z4 (ZnO:ZnS ratio of 1:2 at 500 °C), the formic acid yields were 0.643, 0.554, and 0.626 mmol/(L gcat h), respectively. The highest yield, 0.936 mmol/(L gcat), was achieved under a low CO2 feed gas concentration (15 vol%). Furthermore, under LED irradiation, the Z1 catalyst produced a formic acid yield of 0.394 mmol/(L gcat) after 4 h, demonstrating higher selectivity for formic acid production. Electrochemical impedance spectroscopy (EIS) analysis shows that Z1 exhibits lower resistance, enhancing charge transfer efficiency. Scanning electron microscopy (SEM) analysis reveals nanorod-like ZnO and globular ZnS structures ranging from 50 to 100 nm, while high-resolution transmission electron microscopy (HRTEM) confirms the presence of ZnO–ZnS diffraction patterns. After 4 h of photocatalytic test, the XRD analysis confirmed that most of the ZnO–ZnS catalyst peaks remained intact, indicating structural stability. Ultimately, the optimized ZnO–ZnS catalysts demonstrate promising efficiency for selective CO2 conversion to formic acid under visible light, offering a viable approach for emission reduction through advanced hybrid membrane-photocatalytic technology.

Enhancing Implantable Medical Devices: Surface Functionalization of Titanium with Quaternary Ammonium Salts for Antibacterial Adhesion Properties
Consuelo Celesti *- ,
Daniela Iannazzo *- ,
Elpida Piperopoulos - ,
Bartolo Gabriele - ,
Raffaella Mancuso - ,
Giuseppa Visalli - ,
Alessio Facciolà - , and
Antonio Laganà
This publication is Open Access under the license indicated. Learn More
Bacterial colonization of titanium-based materials used in implantable medical devices represents a significant challenge in the dental and orthopedic fields, often leading to infections and implant failure. This study reports the surface modification of titanium discs with ammonium salts containing carbon atom chains of different lengths (from 6 to 12) to provide antibacterial properties to the modified metal surfaces while maintaining their biocompatibility. The chemically modified samples have been characterized by ATR-FTIR and SEM-EDX analyses and evaluated for roughness and hydrophilic behavior. This surface modification not only provides hydrophobic properties to titanium surfaces but also introduces a hindering environment for bacterial adhesion. Antibacterial tests performed against methicillin-sensitive and methicillin-resistant Staphylococcus aureus strains demonstrated a proportional increase in antibacterial activity with increasing carbon chain length. The best antibacterial performance is reported for the sample containing 12 carbon atoms (Ti-ADTEAB), which showed inhibition values of 87.5 and 86.6% for the sensitive and resistant strains, respectively. The results suggest that this surface modification could lead to a new generation of implantable medical devices with improved patient outcomes by reducing the risk of postoperative infections.

Bilayered Film Modified Glassy Carbon Electrode for the Simultaneous Determination of Paracetamol and Chloroquine in Pharmaceutical and Biological Samples
Mulu Gashu *- ,
Belete Asefa Aragaw *- ,
Molla Tefera *- , and
Atakilt Abebe
This publication is Open Access under the license indicated. Learn More
A new, cost-effective selective and highly sensitive electrochemical sensor (poly(cobalt(II) bis(1,10-phenanthroline) and copper(I) bis(2,2-bipyrdine)), poly(Co(Phen)2/Cu(Bip)2)/GCE) was synthesized based on the sequential electropolymerization of diaquabis(1,10-phenanthroline) cobalt(II)iodide dehydrate ([Co(Phen)2(H2O)2]I2·2H2O) and bis(2,2′-bipyridine)hydroxyl copper(II) iodide ([Cu(Bip)2OH]I) at a glassy carbon electrode. The established sensor (poly(Co(Phen)2/Cu(Bip)2)/GCE)) was employed for the simultaneous electrochemical determination of paracetamol (PCM) and chloroquine (CQ). The established sensor was characterized by FTIR, cyclic voltammetry (CV), and electrochemical impedance spectroscopy (EIS). The electrochemical performance of unmodified GCE and poly(Co(Phen)2/Cu(Bip)2)/GCE was evaluated for the simultaneous voltammetric determination of PCM and CQ. Using poly(Co(Phen)2/Cu(Bip)2)/GCE and optimized conditions, the simultaneous square wave voltammetric determination of PCM and CQ shows linearity in the concentration range between 0.5 and 200 μM, with sensitivity of 0.389 and 0.462 μA/μM and detection limits (LOD) of (3δ/m) 4.38 × 10–2 and 7.48 × 10–2 μM, respectively. Poly(Co(Phen)2/Cu(Bip)2)/GCE showed excellent performance for the simultaneous sensing of PCM and CQ in pharmaceutical, serum, and urine samples, with spiked recoveries exceeding 98.9, 97.9, and 98.2%, respectively, demonstrating low LOD, excellent sensitivity, admirable selectivity, venerable repeatability, and long-lasting stability. Poly(Co(Phen)2/Cu(Bip)2)/GCE's selectivity for the simultaneous determination of PCM and CQ was shown, demonstrating excellent selectivity despite potential interferences like sulfamethoxazole (SMX), salbutamol (SBM), guanine (Gua), and atorvastatin (ATS). These results designate that poly(Co(Phen)2/Cu(Bip)2)/GCE exhibits admirable applicability for the simultaneous electrochemical sensing of PCM and CQ in various real samples.

Detection of an Intermediate in the Unfolding Process of the N-Terminal Domain of TDP-43
Isabella Marzi - ,
Giuseppe Pieraccini - ,
Francesco Bemporad - , and
Fabrizio Chiti *
This publication is Open Access under the license indicated. Learn More
TAR DNA-binding protein 43 (TDP-43) is a nuclear protein accumulating in intraneuronal cytoplasmic inclusions associated with amyotrophic lateral sclerosis, frontotemporal lobar degeneration with tau-negative/ubiquitin-positive inclusions, and limbic-predominant age-related TDP-43 encephalopathy. Oligomerization of full-length TDP-43, driven by its N-terminal domain (NTD), is essential for its function, but aberrant self-assembly also promotes liquid–liquid phase separation and formation of solid inclusions. Building on recent all-atom molecular dynamics simulations and using various biophysical approaches, we identified a partially unfolded state accumulating during unfolding of TDP-43 NTD, before the major energy barrier of unfolding is crossed. Intrinsic fluorescence spectroscopy coupled to a stopped-flow device at high urea concentration reveals that the intermediate state has a fluorescence emission distinct from those of the native and unfolded states and forms within the 14 ms dead time. Conventional fluorescence spectroscopy shows it still accumulates at moderate urea concentration. Circular dichroism and H/D exchange results show a species with an intermediate content of secondary structure and a distorted β-sheet, whereas SYPRO orange fluorescence indicates an open conformation with more exposed hydrophobic regions compared to the native state. Importantly, this intermediate is observed even at low protein concentration, when TDP-43 NTD is largely monomeric, indicating that its formation is independent of the initial TDP-43 NTD oligomeric state. Dynamic light scattering at high protein concentration shows that the intermediate is a partially folded dimer. The intermediate forms upon chemical denaturation and does not occur under thermal unfolding. Overall, the findings highlight the presence of one more partially folded state for TDP-43 NTD, underlining its high structural plasticity and suggesting that its distinct unfolding pathway may play a critical role in both its functional and pathological behaviors.

Fluid Transport and Storage Capabilities of Carbon Dioxide through Organic and Inorganic Nanochannels: The Main Influence of Water Saturation
Mariano E. Martín Ramírez *
This publication is Open Access under the license indicated. Learn More
Underground carbon dioxide storage in confined systems becomes a viable alternative to diminish atmospheric concentrations of this gas. Shale reservoirs exhibit mineralogical and pore size heterogeneities that are not deeply analyzed to evaluate the transport and adsorption capacities of carbon dioxide inside their matrix. Functionalized carbon nanotubes and inorganic nanochannels composed of calcite or silicon dioxide are excellent approximations to model the poral throats of the organic and inorganic matrices of shale reservoirs, respectively. In this work, through an extensive molecular dynamics study, we assess the impact on adsorption and transport properties of carboxylic functionalization of the nanochannel surfaces and oxidized inorganic nanochannels, considering only silicon dioxide on pure carbon dioxide and water and carbon dioxide mixtures. We find that the presence of a relevant concentration of carboxylic groups and silicon dioxide on both types of nanochannels significantly reduces the axial velocity of carbon dioxide, owing mainly to their geometrical contributions. Regarding carbon dioxide and water mixtures at different molar fractions, simulations show that there is a relevant increase in water adsorption for both organic and inorganic nanochannels due to strong Coulombic interactions, which partially occlude the available space where carbon dioxide molecules could be adsorbed and displaced. In Figure 1a, we observe how the water molecules nucleate, self-owing to their own Coulombic interactions. On the other hand, in Figure 1b, we observe how this fluid interacts with SiO2, owing to its chemical affinity with the hydrophilic surface. Additionally, based on our findings, the mineralogical composition, the O/C relationship of kerogen, and residual water saturation confined in the nanopores all play a relevant role in defining the storage capacity of carbon dioxide.

Preparation and Characterization of an Engineered FGF1 Conjugated to 161Tb for Targeting of FGFRs
Linlin Song - ,
Michal Kostas - ,
Jon K. Laerdahl - ,
Marie Skálová - ,
Tereza Janská - ,
Asta Juzeniene - ,
Svein Ræstad - ,
Alexander Krivokapic - ,
Georgios N. Kalantzopoulos - ,
Jaroslav Soltes - ,
Martin Vlk - ,
Jan Kozempel - ,
Sindre Hassfjell - , and
Jørgen Wesche *
This publication is Open Access under the license indicated. Learn More
The fibroblast growth factor receptor family members, FGFR1-4, are frequently overexpressed in various solid tumors, including breast cancer and sarcomas. This overexpression highlights the potential of the family of FGFRs as promising targets for cancer therapy. However, conventional FGFR kinase inhibitors often encounter challenges such as limited efficacy or drug resistance. In this study, we pursue an alternative strategy by designing a conjugate of the FGFR ligand FGF1 with the radioisotope 161Tb, for targeted therapy in FGFR-overexpressing cancer cells. FGF1 was engineered (eFGF1) to incorporate a single cysteine at the C terminus for site-specific labeling with a DOTA chelator. eFGF1-DOTA was mixed with the radioisotope 161Tb under mild conditions, resulting in a labeling efficiency above 90%. The nonradioactive ligands were characterized by mass spectrometry, while radioligands were characterized by thin-layer chromatography. The targeting function of the radioligands was assessed through confocal microscopy, flow cytometry, and Western blot analysis, focusing on binding to cancer cells and the activation of downstream signaling pathways related to FGFR. When compared to MCF-7 and RD cell lines with low FGFR expression, eFGF1-DOTA-Tb[161Tb] radioligands demonstrated significantly higher accumulation in FGFR-overexpressing cell lines (MCF-7 FGFR1 and RMS559), leading to enhanced cytotoxicity. Besides radionuclides, eFGF1 can also deliver doxorubicin (DOX) into cancer cells. Considering these characteristics, eFGF1-DOTA-Tb[161Tb] and eFGF1-DOX emerge as promising candidates for FGFR-targeted cancer therapy, and further evaluation in vivo is warranted.

Multiple Models Characterize the Dynamic Adsorption Behavior of Supercritical CO2 on Medium to High Rank Coal
Yuchen Zhang - ,
Nan Fan - ,
Yansheng Wang *- ,
Ling Qiao - , and
Cunbao Deng
This publication is Open Access under the license indicated. Learn More
Injecting CO2 into deep coal seams can seal part of the CO2 permanently and increase the production of coalbed methane. At present, many supercritical adsorption models can be used to evaluate the adsorption capacity of CO2 in deep coal seams, but they are all based on the inherent adsorption form. The adsorption behavior of CO2 changes dynamically with an increase in pressure or temperature. To analyze the dynamic adsorption behavior of supercritical CO2 on medium to high rank coal and compare the fit degree of supercritical adsorption characterization model for excess adsorption capacity at different stages of pressurization or warming, isothermal adsorption experiments of anthracite and coking coal are carried out by a magnetic levitation weighing isothermal adsorption device at 305.15, 308.15, 318.15, 328.15, and 338.15 K. The results show that the average fit degrees of the supercritical L-F and D-A adsorption models are the highest, which are 0.2% higher than the supercritical Langmuir adsorption model and 2.1% higher than the traditional Langmuir monolayer adsorption model, and they can accurately characterize the dynamic adsorption behavior of supercritical CO2 on medium to high rank coal. The adsorption results of both kinds of coal show that there are three intersections between the supercritical Langmuir and D-R adsorption models and the isothermal adsorption curve. The adsorption process is divided into three sections: low pressure, medium pressure, and high pressure, based on the boundary of free phase densities of 0.55 and 3 mol/L. The fitting results of the Langmuir adsorption model from a low to high critical range are undersized, oversized, and severely undersized, while the fitting results of the supercritical D-R adsorption model are slightly oversized, undersized, and oversized, indicating that the main adsorption behaviors of CO2 molecules during the pressure rise process are micropore filling, unsaturated multilayer adsorption, and transition pore filling, respectively. When the free phase density continues to increase to 16 mol/L (305.15 K, 308.15 K), 14 mol/L (318.15 K), 12 mol/L (328.15 K), and 10 mol/L (338.15 K), the pore size that can be completely filled reaches the maximum. Under the same pressure, the number of adsorbed layers of CO2 molecules on the surface of anthracite decreases by 13.5% when the temperature rises from 308.15 to 318.15 K, by 20.8% when the temperature rises from 318.15 to 328.15 K, and by 6.67% when the temperature rises from 328.15 to 338.15 K. However, the temperature has a low impact on coking coal.

Green Synthesis of N,S-Doped Carbon Dots from the Giloy Stem for Fluorimetry Detection of 4-Nitrophenol, Triple-Mode Detection of Congo Red, and Antioxidant Applications
Sanhita Swain - and
Ashis Kumar Jena *
This publication is Open Access under the license indicated. Learn More
Synthesis of doped carbon dots (CDs) with enhanced fluorescence properties from green precursors has gained considerable attention due to their multipotential applications such as chemical as well as biosensing, photocatalysis, electrocatalysis, drug delivery, and bioimaging applications. Here, we have prepared highly fluorescent N,S-doped CDs (N,S-CDs) using a single natural precursor, the Giloy stem, by a hydrothermal method to explore their multipotential applications. These N,S-CDs were demonstrated as fluorescent probes for the selective detection of toxic organic pollutants that include 4-nitrophenol (4-NP) and congo red (CR) with limits of detection (LODs) of 380 and 62 nM, respectively. The fluorescence quenching observed in N,S-CDs was the result of the inner filter effect (IFE). The methods developed were used to detect 4-NP and CR in real samples, such as tap water and pond water, with recovery ranges from 93.88 to 103.45% and from 95.05 to 99.04%, respectively. Furthermore, these N,S-CDs were employed for colorimetric and smartphone-assisted detection of CR. The advantages of using a smartphone for the detection of analytes include naked-eye visualization of the probe–analyte interactions, the use of a portable and easy-to-handle device, and the elimination of the need for an expensive spectrophotometer. In addition to the sensing application, the N,S-CDs showed radical scavenging activity.

Search for Correlations Between the Results of the Density Functional Theory and Hartree–Fock Calculations Using Neural Networks and Classical Machine Learning Algorithms
Saadiallakh Normatov - ,
Pavel V. Nesterov - ,
Timur A. Aliev - ,
Alexandra A. Timralieva - ,
Alexander S. Novikov *- , and
Ekaterina V. Skorb *
This publication is Open Access under the license indicated. Learn More
This work proposes several machine learning models that predict B3LYP-D4/def-TZVP outputs from HF-3c outputs for supramolecular structures. The data set consists of 1031 entries of dimer, trimer, and tetramer cyclic structures, containing both molecules with heteroatoms in the ring and without. Six quantum chemistry descriptors and features are calculated by using both computational methods: Gibbs energy, electronic energy, entropy, enthalpy, dipole moment, and band gap. Statistical analysis shows a good correlation between energy properties and bad correlation only for the dipole moment. Machine learning models are separated into three groups: linear, tree-based, and neural networks. The best models for the prediction of density functional theory features are LASSO for linear, XGBoost for tree-based, and single-layer perceptron for neural networks with energy-related features having the best prediction values and dipole moment having the worst.

Electrochemical Determination of Dipyrone Using a Cold-Plasma-Treated Graphite Sheet Electrode
Jian F. S. Pereira *- ,
Patricia Gabrielle C. A. Macilon - ,
Jorge L. A. de Queiroz - ,
Rodrigo A. A. Munoz - ,
Rogério V. Gelamo - ,
Carlos A. Martínez-Huitle - ,
José H. O. Nascimento - , and
Elisama V. Santos
This publication is Open Access under the license indicated. Learn More
The development of fast, reliable, and cost-effective techniques for pharmaceutical compound analysis is an issue of paramount importance to the pharmaceutical industry, environmental sciences, and many other applications. In this work, a low-cost graphite sheet electrode (GSE) was used as a disposable working electrode. To this purpose, the GSE surface was subjected to a cold plasma discharge using a mixture of argon and O2. The sensor was applied to dipyrone (DIP) quantification. Initially, the influence of pH on the electrochemical response of DIP on the pyrolytic graphite sheet (PGS) electrodes was evaluated using a 0.12 mol L–1 Britton–Robinson buffer solution at pH values ranging from 2.0 to 12.0. The solution adjusted to pH 4.0 was selected as the supporting electrolyte for the experiments since a larger current intensity was obtained at this medium. The mass transport of DIP toward the PGS surface was investigated by cyclic voltammetry, evidencing a diffusion-controlled process. DIP was initially quantified by square wave voltammetry (SWV) with a linear range of about 2.5–200 μmol L–1 and a calculated limit of detection of about 0.31 μmol L–1. Finally, SWV was used to enable DIP detection in synthetic urine solutions, demonstrating its applicability as a sensor tool in real analysis.

Structurally Diverse New Metabolites from Three Hadal Trench-Derived Microorganisms
Qingyun Peng - ,
Wenjia Huang - ,
Xiao Zhang - ,
Xiaoyan Pang - ,
Yunan Liu - ,
Wu Ruan - ,
Qun Li - ,
Li Ding - ,
Huizi Jin - ,
Dehua Yang - ,
Junfeng Wang - , and
Ming-Wei Wang *
This publication is Open Access under the license indicated. Learn More
Two new tetraene lactone derivatives (1 and 2), two new α-pyrone derivatives (3 and 4), three compounds reported as natural products for the first time [an α-pyrone derivative (5), an indole-diketopiperazine alkaloid (6), and a β-amino acid derivative (8)], and 11 known compounds (7, 9–18), were obtained from microorganisms isolated from hadal trench sediments in the Pacific Ocean. Their structures were determined using NMR, HRESIMS, optical rotatory dispersion (ORD) spectra, NMR calculations followed by DP4+ analysis, electronic circular dichroism (ECD) calculations, X-ray crystallography analysis, and advanced Marfey’s and modified Mosher eater methods. Microbial broth dilution assay suggested that compounds 6–11 and 15 had weak antibacterial effects.

Cellulose Nanomaterials Functionalized with Carboxylic Group Extracted from Lignocellulosic Agricultural Waste: Isolation and Cu(II) Adsorption for Antimicrobial Application
Thai Anh Do - ,
Anh Tuyet Phung Thi - ,
Thi Huong Le - ,
Dang Do Van - ,
Thoa Nguyen Kim - , and
Quyen Van Nguyen *
This publication is Open Access under the license indicated. Learn More
In this study, we reported the isolation of COOH-functionalized nanocrystal cellulose from agricultural waste, particularly dragon fruit foliage (DFF), by two methods, the citric acid/HCl acid (CA) method and the (2,2,6,6-tetramethylpiperidin-1-yl)oxyl (TEMPO)-mediated oxidation method. Chemical component quantification and physiochemical characterization techniques, such as FT-IR spectroscopy, XRD, TGA, XPS, and AFM, were employed to analyze DFF, bleached cellulose, and extracted CNs. We determined the contents of lignin and hemicellulose removed, while the signals for the cellulose contents remain the same for DFF-CA and DFF-TEMPO. The DLS, AFM, and SEM results indicated that the DFF-CA sample has a smaller average particle size (250 ± 50 nm) with a rod-like shape, compared to the DFF-TEMPO sample (600 ± 100 nm) with a fiber-like shape. Importantly, CNs extracted from DFF, including DFF-TEMPO, DFF-CA, and DFF-bleached, exhibited excellent properties for Cu (II) adsorption with a maximum adsorption of 227 mg·g–1 (for DFF-CA samples), and the adsorption is almost independent of the −COOH content. Notably, we were also able to prepare Cu-containing cellulose gels showing promising antimicrobial activity. Our work opens new possibilities for the use of unexplored cellulosic byproducts in the agricultural industry as well as potential applications of Cu-containing cellulose gels as antimicrobials.
February 4, 2025

Organic and Inorganic Geochemical Investigation of the Silurian Shale of Qusaiba Formation, Tayma Area, Northwestern Saudi Arabia: Implications for Oxidation and Leaching of Organic Matter
Aref Lashin *- ,
Mohamed Hail Hakimi - ,
Faisal AlGhamdi - ,
Abiodun Matthew Amao - ,
Abdulrahman AlQuraishi - ,
Abdulaziz Laboun - , and
Khalid Abdel Fattah
This publication is Open Access under the license indicated. Learn More
The current study investigated the effectiveness of the chemical weathering conditions of the outcrop sections of the Silurian Qusaiba Formation in the Tayma area of Northwestern Saudi Arabia, and their implications for the oxidation and leaching of organic matter within the shale units. The shale units’ organic matter characteristics, mineralogy, and elemental geochemistry were studied using total organic carbon (TOC) content, Rock–Eval pyrolysis, X-ray diffraction, and X-ray fluorescence spectrometer methods. The analyzed Qusaiba shale units have moderate to high TOC and sulfur contents in the range of 0.64–1.46 wt % and 0.59–4.64 wt %, respectively, resulting in S/TOC ratio between 0.56 and 3.94 and indicates the marine environment for the studied Qusaiba shale units. The analyzed Qusaiba shale samples have intensive chemical weathering in the source area, as demonstrated by the comparatively high kaolinite, illite, and chlorite clay minerals of up to 60 wt %. The strong weathering of silicates (primarily K-feldspars) and the degradation of the mica in warm, humid climate conditions are confirmed by the high values of the chemical index of alteration (CIA), plagioclase index of alteration, and chemical index of weathering in the range of 72.63–78.62%, 92.72–99.53%, and 95.15–99.69%, respectively. Therefore, the chemical weathering has strongly affected the concentration of organic matter content in the Qusaiba shale units and its petroleum generation potential, as implied by the high amounts of oxygenation organic matter (Type IV) and the low hydrogen index values of up to 50 mg of hydrocarbon (HC)/g of TOC. The oxygenation condition of the outcrop sections was confirmed by the high oxygen index values of up to 242 mg carbon dioxide (CO2)/g TOC and low values of relative hydrocarbon index in the range of 0.09–0.58 mg HC/g TOC. Based on the results highlighted in this study, the weathering conditions of the outcrop sections during the mid-Carboniferous Hercynian deformation erosion event strongly affected the organic matter in the Silurian Qusaiba shale units, which were oxidized and leached. Thus, their characteristics are not suitable for the HC generation potential.

Environmentally Sustainable Approach of Corrosion Inhibition of Mild Steel in 1 N HCl and 1 N H2SO4 via Antihistamine Loratadine (LT) and Its Amine Derivatives: Computational and Experimental Analysis
Priya Vashishth - ,
Himanshi Bairagi - ,
Rashmi Sehrawat - , and
Bindu Mangla *
This publication is Open Access under the license indicated. Learn More
The efficacy of pharmaceuticals in mitigating corrosion on metallic substrates has led to the development of a new class of inhibitors that are economically efficient and offer significant environmental benefits. In the present study, for the anticorrosion action of loratadine (LT), 4-(8-chloro-5,6-dihydro-11H-benzo [5,6] cyclohepta[1,2-b] pyridin-11-ylidene)-1-piperidinecarboxylic acid ethyl ester and its amine derivatives (LT1, LT2, and LT3), a theoretical study using DFT was conducted to elucidate the molecular interactions and complex formation mechanisms between these inhibitors and mild steel. The ΔE values for the studied inhibitors─2.17 eV (LT), 3.904 eV (LT1), 3.906 eV (LT2), and 3.85 eV (LT3)─indicate that the LT inhibitor shows greater reactivity compared to the other LT amine derivatives, particularly in terms of electron donation to the metal substrate. After that, the corrosion inhibitory efficacy of parent molecule LT was examined on steel substrate in a medium 1 N hydrochloric and 1 N sulfuric acid and was found to have an efficiency of 98.52 and 80.58%, respectively, (308 K for 100 ppm concentration) deliberated through the electrochemical techniques (PDP and EIS) and gravimetric technique. The reduction in Cdl values from 684.06 to 43.15 μF/cm2 in 1 N HCl and from 693.41 to 83.91 μF/cm2 in 1 N H2SO4 indicates an adsorption process in which inhibitor molecules displace water adsorbed on the metallic substrate, creating a barrier that prevents the metallic substrate from corrosive damage. The surface adsorption aligned with the Langmuir adsorption isotherm with Gibbs-free energy −51 kJ/mol in 1 N HCl and −49.23 kJ/mol in 1 N H2SO4. The AFM analysis with an average roughness of 16.29 nm in HCl and 49.23 nm in H2SO4 validated LT to form a barrier on mild steel, opposing corrosion. The decelerative effect of LT inferred from theoretical and experimental data comply, making them credible corrosion inhibitors.

Study on the Effect of Graphene on Characteristics of Inorganic Polymer Paint
Huyen T. T. Bui - ,
Anh Nguyet Hoang - , and
Cuong Manh Le *
This publication is Open Access under the license indicated. Learn More
This study investigates the effects of graphene on the thermal resistance, corrosion resistance, and surface morphology of inorganic polymer paints. Graphene was incorporated into the paint at concentrations of 0.01, 0.02, 0.05, 0.1, and 0.2% by weight, and its influence was analyzed using a variety of methods, including TGA/DTA thermal analysis, SEM/FESEM imaging, electrochemical impedance spectroscopy (EIS), polarization curve measurements, and FTIR spectroscopy. The findings revealed that the addition of graphene significantly improved the overall performance of the paint. Notably, the optimal graphene concentration of 0.05% increased the heat resistance to 798 °C (5% improvement over the control) and enhanced corrosion resistance by approximately 20% compared to samples without graphene. Furthermore, the graphene-enhanced paint demonstrated smoother surface morphology and improved coating adhesion, with a noticeable reduction in particle porosity and better uniformity, as observed in SEM images. The results also indicate that excessive graphene content (>0.05%) negatively impacts performance due to poor dispersion and surface defects. Importantly, the study confirms the successful integration of graphene into the paint matrix through FTIR spectra and SEM/FESEM analyses, which highlight strong molecular interactions and structural improvements. These findings suggest that graphene, when added in optimal amounts, can significantly enhance the physical and chemical properties of inorganic polymer paints, making it a promising material for applications in high-temperature environments and corrosion protection in industrial and construction fields. Testing adhered to ISO 834-1:2014 standards, ensuring reproducibility and practical relevance.

Preparation of Cu/Fe-NaA Zeolite Catalysts from Coal Gangue for High-Efficient Fenton-like Catalytic Degradation of Basic Magenta
Naren Tuya - ,
Liming Qi - ,
Chengyue Dong - ,
Sitong Lan - ,
Sijia Zhang - ,
Lixiang Wang *- , and
Xiaoli Wang *
This publication is Open Access under the license indicated. Learn More
A highly efficient and stable copper and iron loaded NaA zeolite catalyst (Cu/Fe-NaA) was successfully prepared from Inner Mongolia gangue through an impregnation method, and it exhibited a great removal rate for basic magenta dye from drain water solution. Basic magenta dye is a widely used dye in the textile industry. However, the organic compounds and pigments produced during the production and use of the dye cause pollution and harm to the environment and human beings. The results showed that Cu/Fe-NaA had good degradation and decolorization activities and stability for alkaline magenta dye, and the catalytic degradation rate of the alkaline magenta solution could reach 99.84% in 30 min. Therefore, Cu/Fe-NaA exhibits great potential for the degradation of organic dyes to realize environmental governance.

Tens-of-Grams Synthesis of β-NaLnF4 Upconversion Particles Using Fluorine Excess and Inverted Crucibles as the Sintering Device
Haggeo Desirena *- ,
Jorge A. Molina-González - ,
Mario Alan Quiroz-Juárez - , and
Gonzalo Ramírez-García *
This publication is Open Access under the license indicated. Learn More
This work presents a robust method for the synthesis of pure β-NaLnF4 upconversion particles (Ln = rare-earths) on a tens-of-grams scale. The sintering process was improved by incorporating NH4HF2 as a fluorinating agent and by arranging three inverted crucibles in increasing sizes to mitigate heat dissipation. This synergistically reduced the sintering temperature from over 550 to 350 °C and decreased the heating time from several hours to just 30 min. This method offers several advantages: (i) prevents impurities and surface oxygen defects that disrupt upconversion frequency due to multiphoton relaxation; (ii) requires a simple experimental setup, eliminating the need for inert atmospheres, furnaces, or special reactors; (iii) avoids the use of organic solvents for separation and washing; (iv) allows modulation of particle size at the submicrometric scale based on sintering temperature and heating time; and (v) provides quantitative yields in the tens-of-grams scale. This strategy could enable the mass production and broad distribution of upconverting materials, which are crucial for developing a wide range of advanced products with enhanced performance, including sensors, contrast agents, solar cells, security printing, and light-emitting devices.

MAG-SOLex Molecular Representation: A Methodology for Handling Complex Molecules in Algorithms
Diego Telles Fernandes - ,
Karina Klock da Costa - ,
Helton Siqueira Maciel - ,
Radha Liliane Pinto Gonçalves - , and
Dirceu Noriler *
This publication is Open Access under the license indicated. Learn More
Different molecular representations exist to provide visual and mathematical means to depict complex structures. However, the detailing required for algorithmic applications remains a challenge. This study presents a methodology that uses two matrices to obtain a detailed molecular description. The proposed matrices are Molecule as a Graph (MAG), which describes a molecular graph providing detailed information about the bonds between atoms in a molecule, and an extended version of Structure-Oriented-Lumping (SOLex), representing each core in a molecule with 44 increments organized into vectors, capable of describing multicore structures. The combined use of these representations integrates the agility of SOLex with the structural detailing of MAG, enabling a rapid acquisition of detailed information about molecules. This can be applied in the calculation of thermodynamic properties using group contribution methods, as well as in the depiction of chemical reactions at molecular level, enabling precise identification of groups and reactive sites in molecules efficiently, even in complex algorithms. The methodology was designed for hydrocarbons from petroleum and biomass-derived sources, but can also be applied to different types of molecules, providing a versatile and efficient means of handling molecular information.

Study on the Solidification/Stabilization of MSWI Fly Ash by Composite Alkali-Activated Cementitious Materials
Pengyue Su - ,
Ming Xia *- ,
Kunping Chen - ,
Hao Wang - ,
Xin Li - ,
Zihan Zhou - ,
Ruixin Zhang - ,
Lanjun Zhang - , and
Shujie Zhao *
This publication is Open Access under the license indicated. Learn More
Municipal solid waste incineration (MSWI) fly ash (FA) is a hazardous waste produced during the incineration of municipal solid waste, posing a risk of heavy metal leaching and threatening the environment. Therefore, the harmless treatment of MSWI FA has become a crucial issue in environmental safety treatment. This study utilized blast furnace slag, FA, and MSWI FA to prepare composite alkali-activated cementitious materials for the solidification and stabilization of heavy metals in MSWI FA. The results showed that when the MSWI FA content was 30%, the water glass modulus was 1.0, the liquid–solid ratio was 0.32, the initial 24 h curing temperature was 45 °C, and the compressive strength of the solidified body reached 41.9 MPa, demonstrating excellent mechanical properties. Additionally, the leaching concentration and nonresidual state of heavy metals (Pb, Cd, and Cu) reduced significantly. Along with XRD, FTIR, and SEM-EDS analyses, it was revealed that the immobilization mechanism of heavy metals in the solidified body primarily involved physical encapsulation and chemical bonding.

Photocatalytic Degradation of Hydrothermally Grown Zinc Oxide Nanorods on a Silver Seed Layer
Elius Hossain - ,
Jin-Sol Lee - , and
Kye-Si Kwon *
This publication is Open Access under the license indicated. Learn More
Photocatalytic degradation of organic pollutants has emerged as a promising green technology. In this study, we present a facile approach to enhance photocatalytic performance by fabricating zinc oxide (ZnO) nanorods (NRs)/silver (Ag) seed layer heterojunctions. The heterojunction fabrication process involves the deposition of a Ag seed layer via spin coating, followed by hydrothermal growth of vertically aligned ZnO NRs (∼2 ± 0.20 μm length, ∼200 nm diameter) on the seed layer at 80 ± 2 °C for 80 min. The growth of ZnO NRs on the Ag seed layer formed a metal–semiconductor heterojunction at their contact surfaces, significantly increasing the surface-to-volume ratio. The appearance of a double band regime at 3.06 eV for Ag and 3.37 eV for ZnO NRs confirms the formation of the Ag–ZnO heterojunctions. Photocatalytic efficacy is demonstrated by the degradation efficiency of methylene blue under UV light irradiation, surpassing previous approaches using ZnO-based photocatalysts. This enhanced degradation efficiency is attributed to the synergistic effects between ZnO and Ag, promoting efficient charge separation and reducing photocorrosion. This research provides a promising approach for designing highly efficient photocatalysts aimed at environmental remediation.

Structure–Performance Relationship of Novel Azo-Salicylaldehyde Disperse Dyes: Dyeing Optimization and Theoretical Insights
Walid E. Elgammal *- ,
Ali A. Ali - ,
Ahmed E. Hassan - ,
Fatimah Ali. M. Al-Zahrani - ,
Ebtsam K. Alenezy - , and
H. Abd El-Wahab
This publication is Open Access under the license indicated. Learn More
High yields of three novel azo disperse dyes based on the diazonium salt of sulfonamides-azo-salicylaldehyde were successfully synthesized. These dyes were structurally characterized by using spectroscopic techniques, including FTIR, 1H NMR, and MS. The fundamental goal of the research was to determine the optimal dyeing parameters, such as temperature, pH, and time, to understand the behavior of dispersed dyes 13–15 during the dyeing of polyester materials. The results showed that increasing the dyeing temperature from 100 to 130 °C significantly improved the dyed polyester’s color strength (K/S values). The colored polyester samples’ hues ranged from beige to yellowish brown to dark brown due to the coupler molecules and other parameters such as temperature, duration, and pH. Moreover, the substituents of the main dye structures were investigated by studying the change in color data using (CILAB), reflectance, and color strength (K/S) evaluations of polyester-dyed fabrics. Experimental results indicate that dye 15 achieves the highest color intensity and reflectivity, correlating with its narrower band gap and enhanced electrophilic/nucleophilic reactivity, as revealed by DFT and TD-DFT calculations. The findings highlight the relationship between the dye structure and performance, demonstrating that superior dye–fiber interactions and stability contribute to improved performance. The synthesized dispersed dyes present promising candidates for imparting diverse, stable colors and excellent fastness to wash, light, and crock to polyester fabrics.

Toughening Brittle Poly(ethylene Furanoate) with Linear Low-Density Polyethylene via Interface Modulation Using Reactive Compatibilizers
Safa Ahmed - ,
Ruth Cardinaels - ,
Basim Abu-Jdayil - ,
Abdul Munam - , and
Muhammad Z. Iqbal *
This publication is Open Access under the license indicated. Learn More
Among various biorenewable polymers, poly(2,5-ethylene furandicarboxylate) (PEF) has a large potential to replace fossil-based poly(ethylene terephthalate) (PET) for different applications. However, despite showing better gas barrier properties compared to PET, the inferior mechanical properties of PEF hinder its potential applications. This study reports the toughening of PEF with linear low-density polyethylene (PE) via melt blending by reactive compatibilization at the polymer–polymer interface and benchmarking against similar PET/PE blends. The wettability and spreading coefficient predictions indicate a preferable location of the ternary component (styrene-ethylene/butylene-styrene-graft-maleic anhydride (SEBS-g-MA) or polyethylene-graft-maleic anhydride (PE-g-MA)) along the PEF/PE interface. The interfacial ternary component (concentration and type) exhibited substantial effects on the PEF/PE morphology, altering it from a very coarse incompatible structure to a dispersed morphology for SEBS-g-MA, and fibrillar and cocontinuous morphologies for PE-g-MA. The morphology change in the blends is attributed to reactive compatibilization between the anhydride group of the compatibilizer and the hydroxyl end-group in PEF at the interface. The SEBS-g-MA compatibilized blends exhibited enhanced ductility, as the elongation at break substantially increased with increasing compatibilizer loading, resulting in an 800% increment in the elongation at break and 250% in the tensile toughness compared to those of the neat PEF. These improvements may open new applications of biobased PEF flexible materials for the packaging industry.

Optimization and Validation of the UPLC Method for Rapid, Facile, and Simultaneous Analysis of Sitagliptin and Metformin in Quality Control Samples
Doaa Alshora *- ,
Mohamed Abbas Ibrahim - ,
Abdelrahman Y. Sherif - ,
Ehab Elzayat - , and
Ibrahim Alotaibi
This publication is Open Access under the license indicated. Learn More
Many clinical trials have shown the effectiveness of combination therapy over monotherapy in diabetes management. Sitagliptin (SG) and metformin (MF) are the most common combinations for type II diabetes management. These drugs were combined into one tablet, called Janumet 50/850 (SG/MF). The pharmaceutical industry constantly demands a rapid, simple, sensitive, and valid analytical method for simultaneously determining drugs in pharmaceutical products. Therefore, this study aims to develop an ultraperformance liquid chromatography method for concurrently estimating metformin and sitagliptin in a short run time by applying the response surface methodology. A Box–Behnken design was implemented to study the influence of three independent factors: aqueous phase concentration in the mobile phase (A; 5–15%), mobile phase flow rate (B; 0.4–1 mL/min), and ammonium formate buffer strength (C; 5–20 mM). The data analysis showed a significant negative effect of the flow rate on the retention time and peak area. The optimized analytical condition was performed with 15% aqueous phase concentration, a flow rate of 0.52 mL/min, and a buffer strength of five mM. The analytical method was valid per the International Conference of Harmonization (ICH) guidelines. SG and MF were separated in a short time run of 2 min. The process was reliable in separating and extracting the drugs from the marketed Janumet tablets at a retention time of 0.73 and 1.36 min for SG and MF, respectively.

Advancements in Micro/Nanorobots in Medicine: Design, Actuation, and Transformative Application
Induni Nayodhara Weerarathna *- ,
Praveen Kumar - ,
Hellen Yayra Dzoagbe - , and
Lydia Kiwanuka
This publication is Open Access under the license indicated. Learn More
In light of the ongoing technological transformation, embracing advancements that foster shared benefits is essential. Nanorobots, a breakthrough within nanotechnology, have demonstrated significant potential in fields such as medicine, where diagnostic and therapeutic applications are the primary focus areas. This review provides a comprehensive overview of nanotechnology, robots, and their evolving role in medical applications, particularly highlighting the use of nanorobots. Various design strategies and operational principles, including sensors, actuators, and nanocontrollers, are discussed based on prior research. Key nanorobot medical applications include biomedical imaging, biosensing, minimally invasive surgery, and targeted drug delivery, each utilizing advanced actuation technologies to enhance precision. The paper further examines recent progress in micro/nanorobot actuation and addresses important considerations for the future, including biocompatibility, control, navigation, delivery, targeting, safety, and ethical implications. This review offers a holistic perspective on how nanorobots can reshape medical practices, paving the way for precision medicine and improved patient outcomes.

Nonadiabatic Effects in the H + LiD(ν = 0, j = 0) → Li(2s) + HD Reaction Near Cold Collisions
Yuwen Bai *- ,
Bayaer Buren - , and
Zijiang Yang *
This publication is Open Access under the license indicated. Learn More
Nonadiabatic dynamic study of the H + LiD(ν = 0, j = 0) → Li(2s) + HD reaction is carried out using the time-dependent wave packet method in a collision energy range of 1–80 cm–1. The total integral cross section exhibits a partial wave resonance near 2 cm–1, corresponding to the opening of the J = 5 partial wave. The nonadiabatic coupling effects inhibit the reactivity, especially for the low-vibrational states. The rotational excitation of products is affected by nonadiabatic coupling effects. The maximum accessible rotational state of the products is higher when nonadiabatic effects are included than when they are omitted. At low collision energies, the product angular distributions are influenced by the resonances. Nonadiabatic results reveal a more pronounced backward scattering of the products than adiabatic results. As collision energy increases, the stripping mechanism gradually becomes dominant, and both adiabatic and nonadiabatic results exhibit significant forward-scattering characteristics.

Gradient Retention Time Modeling in Ion Chromatography through Ensemble Machine Learning-Powered Quantitative Structure-Retention Relationships
Zhen Jia Lim - ,
Petar Žuvela *- ,
Šime Ukić - ,
Mirjana Novak Stankov - ,
Tomislav Bolanča - ,
Mario Lovrić - ,
Ming Wah Wong - , and
Bogusław Buszewski
This publication is Open Access under the license indicated. Learn More
Quantitative structure-retention relationships (QSRRs) have been a popular modeling approach in ion chromatography to predict retention time from molecular structures. It is often coupled with solvent strength models to extend it to other isocratic chromatographic conditions. While this approach has achieved reasonable success, potential inconsistencies from the solvent strength model may propagate to the QSRR models, thereby amplifying their errors. In this work, we aim to incorporate information on the isocratic conditions directly into the QSRR model to reduce error propagation and build global models. Four machine learning approaches that can account for both global and local sources of variability in chromatographic retention, random forest regression, gradient boosting regression (GBR), extreme gradient boosting (xgBoost), and adaptive boosting (AdaBoost), were evaluated and compared. The partial least-squares model was built as a baseline to compare against. GBR and xgBoost have shown superior predictive ability among the evaluated models with root-mean-square errors (RMSEs) of isocratic retention of 0.025 (+0.009, −0.006) and 0.025 (+0.008, −0.006), respectively. Developed QSRR models were further incorporated into the isocratic-to-gradient model to predict gradient retention. GBR and xgBoost QSRR models have outperformed the other models with RMSEs of gradient retention of 0.358 (+0.199, −0.107) and 0.385 (+0.387, −0.139) min, respectively. Such an approach demonstrates the benefits of incorporating the eluent composition into prediction models, with the potential to extend to other chromatographic techniques.

Comparison of Computational Methods for Simulating Depolymerization Reaction
Shunsuke Mieda *
This publication is Open Access under the license indicated. Learn More
A chemical recycling process that reduces polymers to their raw materials plays a crucial role in circular economy. To contribute to chemical recycling, this study proposes a system that simulates the process of depolymerization from polymer-to-monomer using reactive molecular dynamics (MD). Two MD methods, Reax force field (ReaxFF) and neural network potential (NNP), were employed to simulate the depolymerization of a polystyrene model. We validated the simulation accuracies by comparing monomer yields and decomposition products with experimental results. The results showed that NNP-MD accurately replicated the degradation and redecomposition processes and achieved consistency with the experimental data at various temperatures. ReaxFF-MD, however, was less able to represent the depolymerization process. We conclude that NNP-MD is capable of simulating polymer depolymerization results that are consistent with experimental observations. These results contribute to the development of methods for efficient chemical recycling and the broader realization of a circular economy.

Synthesis and Characterization of Zeolite A from Industrial Fly Ash as a Green, Cost-Effective Cd2+ and Pb2+ Adsorbent for Wastewater Applications
Darunee Sukchit - ,
Malee Prajuabsuk - ,
Saisamorn Lumlong - ,
Chan Inntam - ,
Auradee Punkvang - ,
Sasijuta Wattanarach - ,
Parjaree Thavorniti - ,
Bunjerd Jongsomjit - ,
Kanitta Wongyai - ,
Duangkamol Gleeson - ,
Paramasivam Shanmugam - ,
Supakorn Boonyuen - , and
Pornpan Pungpo *
This publication is Open Access under the license indicated. Learn More
According to the large amount of fly ash waste generated from the use of lignite coal as the primary fuel for electricity generation in the Mae Moh district of Lampang province, Thailand, efforts have been made in waste management to reduce and repurpose this industrial byproduct. In this study, lignite coal fly ash was used to synthesize zeolite A adsorbents for the treatment of wastewater contaminated with heavy metals. Characterization of the synthesized zeolite using XRD, XRF, BET, and SEM methods confirmed that it is zeolite A, with a calculated Si/Al molar ratio of approximately 1.19, closely matching the theoretical ratio of zeolite A. This zeolite A exhibited a high crystalline phase and a mesoporous structure, having a specific surface area of 37.10 m2/g and a total pore volume of 0.06 cm3/g. The performance of this zeolite A was evaluated for the adsorption of Cd2+ and Pb2+ in prepared solutions. The removal efficiencies of zeolite A for Cd2+ and Pb2+ were 99.65% ± 0.1% and 93.90% ± 0.5%, with maximum adsorption capacities of 17.3 ± 0.6 and 8.8 ± 0.1 mg/g, respectively. Additionally, zeolite A demonstrated reusability for the adsorption of Cd2+ and Pb2+, maintaining a removal efficiency of 80.52% ± 0.1% for Cd2+ over five reuse cycles, and 96.83% ± 0.7% for Pb2+ over one reuse cycle. The adsorption of Cd2+ and Pb2+ by zeolite A followed the Langmuir isotherm model and pseudo-second-order kinetic model. Moreover, the adsorption of Cd2+ and Pb2+ by zeolite A was found to be a spontaneous, endothermic process, as evidenced by increasingly negative Gibbs free energy change (ΔG°) values with rising temperature. Density functional theory (DFT) calculations were also performed to investigate the binding of Cd2+ and Pb2+ ions to zeolite A, providing insight into why Cd2+ exhibits a slightly higher affinity than Pb2+. The results showed that Cd2+ ions have a marginally greater affinity for zeolite A compared to Pb2+ (−85.72 vs −85.39 kcal/mol), which aligns with experimental findings. This study offers an alternative approach for reducing industrial waste by repurposing it for valuable applications, contributing to sustainable waste management practices that align with the principles of the bio-circular-green economy.

Biological Evaluation of Molecular Spherical Nucleic Acids: Targeting Tumors via a Hybridization-Based Folate Decoration
Tatsiana Auchynnikava - ,
Antti Äärelä - ,
Olli Moisio - ,
Heidi Liljenbäck - ,
Putri Andriana - ,
Imran Iqbal - ,
Toni Laine - ,
Senthil Palani - ,
Jyrki Lehtimäki - ,
Johan Rajander - ,
Harri Salo - ,
Anu J. Airaksinen - ,
Pasi Virta - , and
Anne Roivainen *
This publication is Open Access under the license indicated. Learn More
Folate receptors (FRs), membrane-bound proteins that bind specifically to folate with high affinity, are overexpressed by various cancer types and are therefore used as targets for delivery of therapeutic agents. Molecular spherical nucleic acids (MSNAs) are dendritic formulations of oligonucleotides (ONs) that may have advantages over linear parent ONs with respect to delivery properties. Here, we assembled folate-decorated MSNAs, site-specifically radiolabeled them, and then biologically evaluated their effects in mice bearing HCC1954 breast cancer xenograft tumors. The biodistribution of intravenously administered 18F-radiolabeled MSNAs was monitored using positron emission tomography/computed tomography imaging. The results revealed higher accumulation of folate-decorated MSNAs in FR-expressing organs such as the liver, kidney, and spleen, as well as a higher tumor-to-muscle ratio than that observed for MSNAs without the folate decoration. However, the observed increase was statistically significant only for MSNA structures with a PO backbone. The observed selective uptake of folate-decorated MSNAs highlights their potential as targeted delivery vehicles for therapeutic and diagnostic agents in FR-overexpressing cancers.

Properties Evaluation of Different Graphite Brands through the Development of Electrochemical Sensors for Phenolic Compounds Detection
Amanda Neumann - ,
Luiz Otávio Orzari - ,
Juliano Alves Bonacin - , and
Bruno Campos Janegitz *
This publication is Open Access under the license indicated. Learn More
Graphite is one of the most utilized materials for producing conductive inks for screen-printed electrodes (SPEs). Because of their wide range of applications, several brands are available in the market. Consequently, it is possible to find particles with different properties. In this context, these differences can generate variations in the device performance. Based on this, the present work compares paper analytical devices (PADs), which were prepared with three different graphite brands and photographic paper, to evaluate how these possible distinctions can affect the devices’ performance. CA detection was carried out with square wave voltammetry, where the devices produced with Fisher Chemical and Sigma-Aldrich graphite stood out for their high stability and current magnitude. Under the optimized parameters, analytical curves were constructed for each PAD, resulting in 5.0 × 10–6 to 1.0 × 10–4 mol L–1 and 5.0 × 10–7 to 1.0 × 10–4 mol L–1 for that manufactured with Fisher Chemical and Sigma-Aldrich graphite, respectively. In addition, the limits of detection were 1.39 μmol L–1 for the one produced with Fisher Chemical graphite and 0.288 μmol L–1 for the one produced with Sigma-Aldrich graphite.

Supercritical Transition Adsorption Process of CO2 and CH4 on Heterogeneous Coal Particle Based on the Gibbs Surface Excess Model
Kun Zhang - ,
Mengya Ma *- ,
Shuxun Sang - ,
Huihu Liu - ,
Hongjie Xu - , and
Huihuang Fang
This publication is Open Access under the license indicated. Learn More
To investigate the CO2 adsorption-sequestration potential in deep coal seams, coal samples from various coal-bearing regions in China were selected for high-pressure adsorption experiments for CO2 and CH4. These experiments utilized the gravimetric method under varying temperature conditions. A segmented adsorption phase density (ρa) fitting model was applied to analyze the trends of the absolute adsorption amount (ma). The results indicate that when CO2 and CH4 transition from gaseous to supercritical states, their adsorption mechanisms evolve from micropore filling and monolayer adsorption in mesopores to multilayer adsorption, which is divided into four distinct stages. The segmented fitting model effectively describes the micropore filling at low pressures and the multilayer adsorption in supercritical states. At low pressures, the adsorption behaviors of CO2 and CH4 are similar. However, once the supercritical state is entered, the rapid increase in CO2 density leads to markedly different adsorption behaviors compared to CH4. CO2 displays anomalously high ma values during its transition from a gas-like supercritical state to a liquid-like supercritical state. The liquid-like supercritical promotes a gradual increase in ma during the later stages of high-pressure adsorption. The ma of CO2 reaches a maximum before transitioning to a liquid-like supercritical phase.

Impact of Slickwater Fracturing Fluid on Pore Structure and Micromechanical Properties of Clay-Rich Shale Using Fluid Intrusion and AFM Experiments
Qichi Dai - ,
Wenjibin Sun *- ,
Yujun Zuo - ,
Bobo Li - ,
Zhonghu Wu - ,
Xiaohua Tan - ,
Hang Lei - ,
Wei Lv - , and
Yueqin Li
This publication is Open Access under the license indicated. Learn More
Multistage hydraulic fracturing leads to prolonged interactions between shale reservoirs and slickwater fracturing fluids, resulting in changes to the pore structure and micromechanical properties of the shale. However, systematic studies of the impact of shale mineral composition on hydraulic fracturing remain limited. This research investigates the effects of fracturing fluids on reservoirs with different mineral compositions, focusing on the Wufeng–Longmaxi shale in northern Guizhou, China. Comprehensive analyses were conducted on core samples before and after immersion in fracturing fluid, utilizing various testing methods, including field emission scanning electron microscopy, adsorption experiments, mercury intrusion porosimetry, and atomic force microscopy to characterize the pore structure, surface morphology, and modulus values of the shale. Additionally, sulfur–carbon analysis, vitrinite reflectance testing, and X-ray diffraction were employed to assess the mineral composition and geochemical parameters of the shale. The results indicate that after reacting with the fracturing fluid, clay minerals exhibit swelling and dispersion, and carbonate minerals undergo dissolution, while quartz remains largely unchanged. Furthermore, the better the retention of the pore volume and specific surface area in the shale, the more rapidly the modulus values decrease. Clay-rich shales retain more pores compared with quartz-rich and organic-rich shales, facilitating shale gas migration. However, the modulus values of clay-rich shales significantly decrease compared to those of quartz-rich shales, which may undermine the effectiveness of proppants, resulting in fracture closure and reduced permeability. Therefore, maintaining the modulus values of clay-rich shales is crucial for sustainable extraction of shale gas. The addition of clay stabilizers to the fracturing fluid may help preserve the modulus values and porosity of the shale reservoir postfracturing.

Lignin Ultrafiltration Fractionation and Self-Assembly to Monodisperse Nanoparticles for Photonic Materials
Junhao Long - ,
Jiayue Lu - ,
Liheng Chen *- ,
Xueqing Qiu - ,
Qiyu Liu *- , and
Yanlin Qin *
This publication is Open Access under the license indicated. Learn More
Lignin, a natural aromatic polymer, is a promising candidate for sustainable photonic materials. However, its heterogeneity hinders uniform nanoparticle production. This study employs membrane ultrafiltration to fractionate alkaline lignin into five molecular weight fractions (UL1–UL5) and synthesizes lignin nanoparticles (LNPs) via antisolvent self-assembly. Low-molecular-weight fractions yielded highly uniform, monodisperse LNPs (PDI < 0.1), while higher-molecular-weight fractions produced irregular particles. Notably, a strong correlation between lignin molecular weight and nanoparticle size was observed, with particle size decreasing as the molecular weight increased. Atomic force microscopy and density functional theory simulations provided insights into the intermolecular interactions of lignin fractions, showing that low-molecular-weight lignin exhibited stronger intermolecular forces, facilitating ordered self-assembly. These findings underscore the pivotal role of ultrafiltration in tailoring lignin properties and achieving precise control over nanoparticle formation. This study highlights the potential of ultrafiltration-based approaches for producing sustainable lignin-based photonic materials with customizable optical properties.

p-Coumaroylated Lignins Are Natively Produced in Three Rosales Families
Jan Hellinger - ,
John Ralph - , and
Steven D. Karlen *
This publication is Open Access under the license indicated. Learn More
Carbon-rich plant cell walls contain biopolymers that, with some processing, could replace fossil fuels as a major component of the current petrochemical production. To realize this, biorefineries need to be paired with biomass that during the deconstruction and fractionation processes transforms into the desired products. One component of interest is p-coumarate that, in some species, can account for up to 1% of the biomass’ dry weight. When p-coumarate is present in eudicot cell walls, it is mostly part of the suberin (bark and root), acylates the γ-hydroxy group of the lignin, in part of the tannins, or is a metabolite. The current understanding of eudicot plant cell wall composition is that the lignin is sometimes acylated with acetate and rarely with hydroxycinnamates (p-coumarate or ferulate). This study identified a clear division in the Rosales in which three families produce p-coumaroylated lignins whereas the other six families showed no evidence of the trait.
February 3, 2025

Novel Coumarin-Substituted Cyclophosphazene as a Fluorescent Probe for Highly Selective Detection of 2,4,6-Trinitrophenol
Ishanki Sharma - ,
Rajeev Kumar Sinha - ,
Suranjan Shil - ,
Shruti Rani - , and
N. V. Anil Kumar *
This publication is Open Access under the license indicated. Learn More
Nitroaromatic compounds (NACs) such as 2,4,6-trinitrophenol (TNP), commonly known as picric acid (PA), hold widespread application in industries such as dyestuff production, wood preservation, explosives manufacturing, insect control, and photographic development. In this study, the organic–inorganic hybrid 4,4′,4″,4‴,4″″,4‴″-((1,3,5,2λ5,4λ5,6λ5-triazatriphosphinine-2,2,4,4,6,6-hexayl)hexakis(oxy))hexakis(2H-chromen-2-one) (Cpz-4-HC) was synthesized via the nucleophilic substitution reaction of 4-hydroxycoumarin (4-HC) with hexachlorocyclotriphosphazene (HCCP). The structure of Cpz-4-HC was fully characterized by Fourier transform infrared (FT-IR), 1H-, 13C-, and 31P NMR, and HRMS. Cpz-4-HC is used as a chemical fluorescence sensor for the detection of TNP, with a KSV value of 4.71 × 104 M–1 and a low limit of detection (LOD) of 0.334 ppm over some other analytes such as 2,4-DNP, 4-NP, 2-NP, 1,3-DNB, 2,4-DNT, and 2,6-DNT in water. The sensing mechanism was elucidated through spectral overlap analysis, indicating the resonance energy transfer as the dominant quenching process. Dynamic quenching was established through fluorescence lifetime studies, further affirming Cpz-4-HC capability for environmental monitoring. Experimental and theoretical analyses underscored TNP’s strong interaction with Cpz-4-HC, corroborating its suitability for sensing applications. Their recyclable nature and ultrafast response time make them highly suitable for detecting TNP, even in the presence of other interfering nitroaromatics. This study provides novel perspectives on the development and formulation of a chemical fluorescent sensor for TNP, utilizing a straightforward synthesis method.

Newer Therapeutic Approaches in Treating Alzheimer’s Disease: A Comprehensive Review
Radhakrishna Reddi Sree - ,
Manjunath Kalyan - ,
Nikhilesh Anand - ,
Sangeetha Mani - ,
Vasavi Rakesh Gorantla - ,
Meena Kishore Sakharkar - ,
Byoung-Joon Song - , and
Saravana Babu Chidambaram *
This publication is Open Access under the license indicated. Learn More
Alzheimer’s disease (AD) is an aging-related irreversible neurodegenerative disease affecting mostly the elderly population. The main pathological features of AD are the extracellular Aβ plaques generated by APP cleavage through the amyloidogenic pathway, the intracellular neurofibrillary tangles (NFT) resulting from the hyperphosphorylated tau proteins, and cholinergic neurodegeneration. However, the actual causes of AD are unknown, but several studies suggest hereditary mutations in PSEN1 and -2, APOE4, APP, and the TAU genes are the major perpetrators. In order to understand the etiology and pathogenesis of AD, various hypotheses are proposed. These include the following hypotheses: amyloid accumulation, tauopathy, inflammation, oxidative stress, mitochondrial dysfunction, glutamate/excitotoxicity, cholinergic deficiency, and gut dysbiosis. Currently approved therapeutic interventions are donepezil, galantamine, and rivastigmine, which are cholinesterase inhibitors (ChEIs), and memantine, which is an N-methyl-d-aspartate (NMDA) antagonist. These treatment strategies focus on only symptomatic management of AD by attenuating symptoms but not regeneration of neurons or clearance of Aβ plaques and hyperphosphorylated Tau. This review focuses on the pathophysiology, novel therapeutic targets, and disease-altering treatments such as α-secretase modulators, active immunotherapy, passive immunotherapy, natural antioxidant products, nanomaterials, antiamyloid therapy, tau aggregation inhibitors, transplantation of fecal microbiota or stem cells, and microtubule stabilizers that are in clinical trials or still under investigation.

Enhanced Photocatalytic Performance of TiO2@Er-Hydroxyapatite Composite for Cationic Dye and Drug Removal
Rafael Lisandro P. Rocha - ,
Alan Ícaro S. Morais - ,
Francisca P. Araujo - ,
Luzia Maria C. Honório - ,
Marcos P. Silva - ,
Marcelo B. Furtini - ,
Ewerton G. Vieira - ,
Edson C. da Silva-Filho - , and
Josy A. Osajima *
This publication is Open Access under the license indicated. Learn More
Photocatalysis heterogeneous is an essential method for water treatment. In this study, a novel photocatalytic erbium-doped hydroxyapatite-decorated titanium dioxide (TiO2@Er-Hap) was obtained using the sol–gel method and applied to remove ciprofloxacin (CIP) drug and methylene blue (MB) dye contaminants. The sample’s structural, physical, morphological, and photocatalytic properties were investigated. X-ray diffraction (XRD) confirmed the presence of the anatase phase in TiO2@Er-Hap. The oxide nanoparticles were deposited on the Hap surface, and the proposed material presented a band gap energy of 3.33 eV. Furthermore, TiO2@Er-Hap presented a larger surface area when compared with the material not decorated with the oxide. Photocatalysis tests performed under ultraviolet (UV) irradiation showed that TiO2@Er-Hap removed MB dye (100%) and CIP (71.16%), despite low mineralization evidenced in TOC analysis. The irradiated pollutant solution after the photocatalysis process was nontoxic, as observed in the ecotoxic test, indicating that the photocatalytic worked. Inhibitor tests showed that the •OH radicals were the main species involved in the tests performed. The material demonstrated activity even after five consecutive cycles of use. Finally, the results suggest that TiO2@Er-Hap is a suitable candidate for water decontamination via photocatalytic processes.

Selective Zonal Isolation in Horizontal Wells Using Colloidal Nanosilica
Ayman M. Almohsin *- ,
Mohammed I. Alabdrabalnabi - ,
Mohamed H. Sherief - , and
Tariq Almubarak
This publication is Open Access under the license indicated. Learn More
Water production remains a significant challenge in the oil and gas industry, as it can severely impact operational efficiency and economic feasibility. Excessive water production not only reduces oil recovery but also complicates field development. This study presents the development and field application of a novel in-house nanosilica fluid system specifically designed to mitigate water production in oil wells. Through comprehensive laboratory testing and field adaptation, key parameters such as activator concentration, temperature, gelation time, and pumping rates were optimized to achieve maximum efficiency. The scientific value of this work lies in its innovative use of nanosilica to provide a more controlled and adaptable solution to water management challenges, offering distinct advantages over traditional methods. Field results demonstrated a substantial reduction in water production and enhanced oil output, validating the nanosilica system’s effectiveness. This approach reduces operational risks and costs and eliminates post-treatment complications, positioning nanosilica as a promising and flexible tool in water shutoff applications.

In Situ Preparation of Composite Scaffolds Based on Polyurethane and Hydroxyapatite Particles for Bone Tissue Engineering
Thátila Wanessa Vieira de Sousa - ,
Fernando da Silva Reis - ,
Wanderson Gabriel Gomes de Melo - ,
Aditya M. Rai - ,
Mahendra Rai - ,
Anderson O. Lobo - ,
Napoleão Martins Argôlo Neto - , and
José Milton E. de Matos *
This publication is Open Access under the license indicated. Learn More
This article details the in situ preparation of composite scaffolds using polyurethane (PU) and HAp (hydroxyapatite), focusing on the unique properties of buriti oil (Mauritia flexuosa L.) applicable to tissue engineering. PU derived from vegetable oils, particularly buriti oil, has shown promise in bone tissue repair due to its rich bioactive compounds. Buriti oil is an excellent candidate for manufacturing these materials as it is an oil rich in bioactive compounds such as carotenoids, tocopherols, and fatty acids, which have antioxidant and anti-inflammatory properties. Furthermore, buriti oil has oleic acid as its principal fatty acid, which has been investigated as an excellent HAp dispersant. This research aimed to synthesize PU scaffolds from a polyol derived from buriti oil and incorporate HAp in different concentrations into the polymeric matrix through in situ polymerization. The chemical composition of the materials obtained, the distribution of hydroxyapatite particles in the polyurethane matrix, and the thermal stability were evaluated using Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray analysis (EDS), and thermogravimetry (TGA). In addition, to investigate biocompatibility, MTT tests (3-(4,5-dimethyl-2-thiazolyl)-2,5-diphenyl-2H-tetrazolium) were conducted using rat bone-marrow-derived mesenchymal stem cells (BMMSC). Characterizations confirm the formation of PU and the presence of HAp in the polymeric matrix, and the materials did not show cytotoxicity.

Save Your Tears for the Toxicity Assays─Carbon Nanotubes Still Fooling Scientists
Johanna Suni - ,
Salli Valkama - , and
Emilia Peltola *
This publication is Open Access under the license indicated. Learn More
The extensive study of carbon nanotube (CNT) toxicity stems from their widespread application across various fields. The toxicity of CNTs is commonly assessed using cell viability assays based on tetrazolium salts, such as the MTT assay. ISO 10993–5 outlines the MTT assay and related in vitro cytotoxicity tests as international standards. However, nearly two decades ago, it was observed that MTT interacts with CNTs, potentially yielding inaccurate results. Despite this, the MTT assay remains the most widely used method for studying CNT toxicity in vitro today. Here, we demonstrate that six commonly used tetrazolium salts in cell viability assays─MTT, MTS, INT, XTT, WST-1, and WST-8─ interfere with both single-walled nanotubes (SWCNTs) and multiwalled carbon nanotubes (MWCNTs). According to ISO 10993–5, cell viability percentages below 70% indicate cytotoxicity. At the standard testing duration of 3 h, the absorbance values in the presence of 5 mg/mL of either SWCNT or MWCNT decreased to below 70% relative to the control. At a lower concentration of 0.5 mg/mL, the effect was less pronounced, with the absorbance decreasing to an average of 84% compared to the control. Our results suggest that none of these cell viability assays alone offers a fully reliable method for evaluating CNT toxicity, especially with high CNT concentrations. Therefore, it is essential to carefully assess which in vitro methods are truly suitable for CNT toxicity studies.

A First-Principles Study of Graphene and Graphene Oxide as Potential Tamoxifen Drug Delivery Vehicles for Breast Cancer
Suri Wang *- and
Xuan Luo *
This publication is Open Access under the license indicated. Learn More
Targeted therapy with tamoxifen is an effective method to treat breast cancer. This method requires competent drug delivery vehicles to ensure successful therapeutic practices. The stable adsorption between the drug and delivery vehicle is one of the essential components. Using first-principles calculations, the adsorption behaviors of tamoxifen on reduced graphene and graphene oxide were studied based on density functional theory. The results indicated that tamoxifen was weakly adsorbed on pristine graphene, while it was relatively strongly adsorbed on reduced graphene oxides. Our results concluded that among the systems of reduced graphene oxide with an oxygen concentration of 0%, 3.125%, and 12.5%, graphene sheets with oxygen were potential candidates for tamoxifen delivery vehicles for breast cancer targeted therapy, and graphene oxide with an oxygen concentration of 12.5% was the most promising one compared to other carbon-based vehicles.

Rare Chlorinated Fungal Metabolite and Alpha-Pyrones from an Endophytic Fungus Nigrospora sp.
Chika C. Abba - ,
Peter M. Eze *- ,
Sherif S. Ebada *- ,
Nchekwube K. Eze - ,
Peter Proksch - ,
Nicole Teusch - ,
Festus B. C. Okoye - , and
Chukwueweniwe J. Eboka
This publication is Open Access under the license indicated. Learn More
Endophytic microorganisms have been recognized as potential sources of new chemical entities with applications in the pharmaceutical, biotechnology, agricultural, and other industries. This study investigated the secondary metabolites produced by an endophytic Nigrospora sp. isolated from the Nigerian plant, Gongronema latifolium. Standard procedures were followed for fungal isolation, taxonomic identification, fermentation, and extraction of secondary metabolites. The antioxidant and antimicrobial properties of the fungal extract were assessed using the 1,1-diphenyl-2-picrylhydrazyl (DPPH) antioxidant assay and the agar-well diffusion assay, respectively. Various chromatographic and spectroscopic techniques were used to isolate, purify, and characterize compounds from the fungal extract. At 500 μg/mL, the fungal crude extract showed average antioxidant activity with a 48% inhibition. The extract also demonstrated moderate antimicrobial activity at 1 mg/mL against Bacillus subtilis and Salmonella typhi, with an inhibition zone diameter of 2 mm produced against both test strains. The fungal extract yielded six compounds, including the rare, chlorinated metabolite, acrodontiolamide (1), and five α-pyrone derivatives: hydroxypestalopyrone (2), pestalopyrone (3), pestalotiopyrone D (4), cis-4-hydroxymellein (5), and its trans-isomer (6). Interestingly, this is the second report of acrodontiolamide (1) in nature, after its first report in 1993. These compounds possess a wide range of known biological activities, including antimicrobial, antitumor, and cytotoxic effects, valorizing their potential in drug development.

Achieving a New Artificial Intelligence System for Serum Protein Electrophoresis to Recognize M-Spikes
Ruojian Shen - ,
Yuyi Hu - ,
Qun Wu - ,
Jing Zhu - ,
Wen Xu - ,
Baishen Pan - ,
Wenqi Shao *- ,
Beili Wang *- , and
Wei Guo *
This publication is Open Access under the license indicated. Learn More
Purpose: In order to accurately identify the low-concentration M-spikes in serum protein electrophoresis (SPE) patterns, a new artificial intelligence (AI) system is explored. Methods: 166,003 SPE data sets, which were equally divided into 4 training sets and 1 optimal set, were utilized to establish and evaluate the AI system, namely, “AIRSPE”. 10,014 internal test sets and 1861 external test sets with immunofixation electrophoresis (IFE) results as gold standard were used to assess the performance of AIRSPE including sensitivity, negative predictive value, and concordance. In the internal test group with different concentrations of M-spikes, the consistencies of AIRSPE and manual interpretation with IF-positive results were compared. Results: AIRSPE selected MobileNetv2, which performed with F1-score of 84.60%, precision of 76.20%, recall of 95.20%, loss of 26.80%, accuracy of 89.48%, and interpretation time of 14 ms. In internal test sets, the sensitivity and negative predictive values of AIRSPE were 95.21% and 97.65%, respectively, with no significant difference in performance compared to the external test set (P > 0.05). AIRSPE and IFE results showed a