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Enhanced Degradation of Pesticide Dichlorophen by Laccase Immobilized on Nanoporous Materials: A Cytotoxic and Molecular Simulation Investigation
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    Enhanced Degradation of Pesticide Dichlorophen by Laccase Immobilized on Nanoporous Materials: A Cytotoxic and Molecular Simulation Investigation
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    • Abraham Vidal-Limon
      Abraham Vidal-Limon
      Centro de Nanociencias y Nanotecnologia, Universidad Nacional Autonoma de Mexico, km. 107 Carretera Tijuana-Ensenada, Pedregal Playitas, 22860 Ensenada, Baja California, Mexico
    • Patricia Concepción García Suárez
      Patricia Concepción García Suárez
      Centro de Nanociencias y Nanotecnologia, Universidad Nacional Autonoma de Mexico, km. 107 Carretera Tijuana-Ensenada, Pedregal Playitas, 22860 Ensenada, Baja California, Mexico
      Facultad de Deportes, Universidad Autónoma de Baja California, Ensenada, Baja California 22890, Mexico
    • Evarista Arellano-García
      Evarista Arellano-García
      Facultad de Ciencias, Universidad Autónoma de Baja California, Ensenada, Baja California 22800, Mexico
    • Oscar E. Contreras
      Oscar E. Contreras
      Centro de Nanociencias y Nanotecnologia, Universidad Nacional Autonoma de Mexico, km. 107 Carretera Tijuana-Ensenada, Pedregal Playitas, 22860 Ensenada, Baja California, Mexico
    • Sergio A. Aguila*
      Sergio A. Aguila
      Centro de Nanociencias y Nanotecnologia, Universidad Nacional Autonoma de Mexico, km. 107 Carretera Tijuana-Ensenada, Pedregal Playitas, 22860 Ensenada, Baja California, Mexico
      *E-mail: [email protected]
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    Bioconjugate Chemistry

    Cite this: Bioconjugate Chem. 2018, 29, 4, 1073–1080
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    https://doi.org/10.1021/acs.bioconjchem.7b00739
    Published January 16, 2018
    Copyright © 2018 American Chemical Society

    Abstract

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    Use of pesticides is usually related to overproduction of crops in order to overcome worldwide demand of food and alimentary safety. Nevertheless, pesticides are environmental persistent molecules, such as the organochlorine pesticides, which are often found in undesired places. In this work, we show that a hybrid nanomaterial (laccase–MSU-F) readily oxidizes the pesticide dichlorophen, reducing its acute genotoxicity and apoptotic effects. In order to predict chronic alterations related to endocrine disruption, we compared the calculated affinity of dichlorophen oxidized subproducts to steroid hormone nuclear receptors (NRs), using molecular simulation methods. We found a reduction in theoretical affinity of subproducts of oxidized dichlorophen for the ligand-binding pocket of NRs (∼5 kcal/mol), likewise of changes in binding modes, that suggests a reduction in binding events (RMSD values < 10 Å).

    Copyright © 2018 American Chemical Society

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.bioconjchem.7b00739.

    • Figures showing cytotoxicity analysis associated with addition of acetonitrile to reaction media, root mean square deviation calculated from molecular dynamics trajectories of NRs, and representation of NRs molecular surfaces where ligands preferentially interacted; table showing mitotic index frequency of cultured lymphocytes (PDF)

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    This article is cited by 39 publications.

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    Bioconjugate Chemistry

    Cite this: Bioconjugate Chem. 2018, 29, 4, 1073–1080
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.bioconjchem.7b00739
    Published January 16, 2018
    Copyright © 2018 American Chemical Society

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