Enhanced Degradation of Pesticide Dichlorophen by Laccase Immobilized on Nanoporous Materials: A Cytotoxic and Molecular Simulation Investigation,Bioconjugate Chemistry

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Enhanced Degradation of Pesticide Dichlorophen by Laccase Immobilized on Nanoporous Materials: A Cytotoxic and Molecular Simulation Investigation
Bioconjugate Chemistry ( IF 4.0 ) Pub Date : 2018-01-16 00:00:00 , DOI: 10.1021/acs.bioconjchem.7b00739
Abraham Vidal-Limon ₁ , Patricia Concepción García Suárez _{1,

2} , Evarista Arellano-García ₃ , Oscar E. Contreras ₁ , Sergio A. Aguila ₁

Affiliation

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).

中文翻译：

固定在纳米孔材料上的漆酶增强农药二氯芬的降解：细胞毒性和分子模拟研究

农药的使用通常与农作物的过剩生产有关，以克服世界范围内对食品和食品安全的需求。然而，农药是环境持久性分子，例如有机氯农药，它们经常在不需要的地方被发现。在这项工作中，我们证明了杂化纳米材料（漆酶– MSU-F）容易氧化农药二氯芬，降低了其急性遗传毒性和凋亡作用。为了预测与内分泌干扰有关的慢性变化，我们使用分子模拟方法比较了二氯酚氧化副产物与类固醇激素核受体（NRs）的计算亲和力。我们发现氧化二氯苯酚副产物对NRs的配体结合口袋的理论亲和力降低了（〜5 kcal / mol），同样，结合方式也发生了变化，

更新日期：2018-01-16

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