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Theoretical Study on Deep Eutectic Solvents as Vehicles for the Delivery of Anesthetics

Cite this: J. Phys. Chem. B 2020, 124, 9, 1794–1805
Publication Date (Web):February 12, 2020
https://doi.org/10.1021/acs.jpcb.9b11756
Copyright © 2020 American Chemical Society

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    Abstract

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    The solvation and solubilization of selected anesthetic active pharmaceutical ingredients (bupivacaine, prilocaine, and procaine) in arginine-based deep eutectic solvents are studied using a theoretical approach considering quantum chemistry and classical molecular dynamics. The intermolecular forces between the anesthetics and the solvent are characterized, with particular attention to hydrogen bonding, in terms of strength, topological properties, interaction mechanism, structuring, and dynamic properties of solvation shells. The reported results show the nanoscopic properties that confirm these solvents as suitable materials for anesthetics drug delivery in the liquid phase.

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpcb.9b11756.

    • Force field parametrization for MD simulations; systems used for MD simulations; AIM analysis; BCP analysis; RDG analysis; DOS analysis; solvation numbers; excess solvation numbers; RDFs; and residence times analysis (PDF)

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