Estrogen receptor-based fluorescence polarization assay for bisphenol analogues and molecular modeling study of their complexation mechanism
文献类型： 外文期刊
作者： Zhang, Jie 1 ; Wu, Wenfu 2 ; Wang, Yongjun 3 ; Xing, XiaoJia 3 ; Zhong, Shuning 1 ; Guan, Tianzhu 1 ; Zhang, Tiehua 1 ; H 1 ;
作者机构： 1.Jilin Univ, Coll Food Sci & Engn, Changchun 130062, Jilin, Peoples R China
2.Jilin Univ, Coll Biol & Agr Engn, Changchun 130022, Jilin, Peoples R China
3.Jilin Acad Agr Sci, Inst Agr Resources & Environm, Changchun 130033, Jilin, Peoples R China
关键词： Fluorescence polarization; Molecular modeling; Bisphenol analogues; Estrogen receptor alpha
期刊名称：ANALYTICA CHIMICA ACTA （ 2020影响因子：6.558； 五年影响因子：6.228 ）
ISSN： 0003-2670
年卷期： 2018 年 1032 卷
收录情况： SCI
摘要： A fluorescence polarization (FP) assay based on estrogen receptor was developed for the determination of bisphenol compounds (BPs). The human estrogen receptor a ligand binding domain (hER alpha-LBD) and coumestrol were employed as recognition element and fluorescent probe, respectively. Competitive displacement of tracer from receptor suggested that BPs exhibited dose-dependent binding to hER alpha-LBD. In order to elucidate the structural basis for the interaction between BPs and hER alpha-LBD, molecular dynamics simulations were performed to explore their complexation mechanism. The docked bisphenol compounds adopted agonist/antagonist conformations with varying positions and orientations in the hydrophobic binding pocket, depending on their structural characteristics of bridging moieties. Interestingly, the calculated binding energies were generally correlated with the experimentally measured affinities, indicating a potential advantage of the molecular modeling approach in predicting the binding potencies of putative ligands. Considering that the real samples may contain more than one BP, the established FP assay can potentially be used as a pre-screening method to determine the total amounts of bisphenol compounds. (C) 2018 Elsevier B.V. All rights reserved.
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