Computational evaluation of interactions between organophosphate esters and nuclear hormone receptors

文献类型： 外文期刊

第一作者： Wang, Xiaoxiang

作者： Wang, Xiaoxiang;Wang, Xiaoxiang;Zhang, Rui;Song, Chao;Song, Chao;Crump, Doug

作者机构：

关键词： Organophosphate esters; Nuclear hormone receptors; Endocrine disruption; Inverse docking; Risk assessment

期刊名称：ENVIRONMENTAL RESEARCH （ 影响因子：6.498； 五年影响因子：6.824 ）

ISSN： 0013-9351

年卷期： 2020 年 182 卷

页码：

收录情况： SCI

摘要： Organophosphate esters (OPEs) have gained considerable interest from many environmental chemists and toxicologists due to their frequent detection in the environment and potential adverse effects on health. Nuclear hormone receptors (NHRs) were found to mediate many of their adverse effects. However, our knowledge regarding the direct binding and interaction between OPEs and NHRs is limited. In this study, Endocrine Disruptome, an online computational tool based on the technique of inverse docking, was used to calculate the binding affinity score of 25 individual OPEs with 12 different human NHRs. Results showed that 20% of potential binding interactions between the OPEs and NHRs had medium-to-high probabilities. The accuracy, sensitivity and specificity of the predictions were 78.8, 60.0 and 80.9%, respectively. OPEs with a benzene ring were more active than those without, among which, tri-o-tolyl phosphate and tri-m-tolyl phosphate displayed the highest activities, suggesting that they might pose the greatest potential risks for interference with endocrine functions. In addition, the antagonistic conformations of androgen receptor and estrogen receptor beta were found to be the two most vulnerable NHR conformations. Our findings can further the understanding about the health risk(s) of OPEs.

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