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基于与核受体结合亲和力估计的内分泌干扰潜力,对 BPA 类似物进行重新考虑的计算研究。

Computational study suggesting reconsideration of BPA analogues based on their endocrine disrupting potential estimated by binding affinities to nuclear receptors.

机构信息

Department of Biochemistry, Faculty of Life Sciences, Aligarh Muslim University, Aligarh 202002, India.

Department of Biochemistry, Faculty of Life Sciences, Aligarh Muslim University, Aligarh 202002, India.

出版信息

Ecotoxicol Environ Saf. 2019 Apr 30;171:154-161. doi: 10.1016/j.ecoenv.2018.12.071. Epub 2018 Dec 29.

DOI:10.1016/j.ecoenv.2018.12.071
PMID:30599433
Abstract

Due to its endocrine disrupting nature Bisphenol-A (BPA), a chemical used in the plastic industry was placed under a ban which provided an incentive for its replacement by bisphenol and non-bisphenol based plasticizers. The use of bisphenol replacements in industry is increasing day by day. Therefore, it becomes prudent to put them under scrutiny. We studied the direct interaction of 45 BPA replacements and BPA with 12 nuclear receptors using an endocrine disruptome docking program (Kolšek et al., 2014b). Infact, the mechanism which could involve a direct interaction of ligands with nuclear receptors was taken into consideration. We found that the replacements, which were analogues of BPA, easily interacted with nuclear receptors due to the presence of phenyl moiety and their hydrophobic nature probably crucial for their endocrine disrupting potential. We therefore, strongly recommend reconsideration of BPA analogues in industries.

摘要

由于双酚 A(BPA)具有内分泌干扰特性,这种用于塑料工业的化学物质已被禁止使用,这促使人们寻找双酚和非双酚类增塑剂来替代它。双酚替代品在工业中的使用日益增加。因此,有必要对它们进行仔细审查。我们使用内分泌干扰物对接程序(Kolšek 等人,2014b)研究了 45 种 BPA 替代品和 BPA 与 12 种核受体的直接相互作用。实际上,考虑到配体与核受体的直接相互作用机制。我们发现,由于存在苯环部分和疏水性,这些类似 BPA 的替代品很容易与核受体相互作用,这可能对它们的内分泌干扰潜力至关重要。因此,我们强烈建议在工业中重新考虑 BPA 类似物。

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