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Binding interactions of halogenated bisphenol A with mouse PPAR alpha: In vitro investigation and molecular dynamics simulation

文献类型： 外文期刊

作者： Zhang, Jie 1 ; Li, Tiezhu 1 ; Wang, Tuoyi 1 ; Guan, Tianzhu 2 ; Yu, Hansong 3 ; Li, Zhuolin 1 ; Wang, Yongzhi 1 ; Wang, Y 1 ;

作者机构： 1.Jilin Acad Agr Sci, Inst Agr Resources & Environm, Changchun 130033, Jilin, Peoples R China

2.Jilin Univ, Coll Food Sci & Engn, Changchun 130062, Jilin, Peoples R China

3.Jilin Agr Univ, Coll Food Sci & Engn, Changchun 130118, Jilin, Peoples R China

关键词： Fluorescence polarization;Electrostatic potential;Molecular docking;Halogenated bisphenol A;Peroxisome proliferator-activated receptor alpha

期刊名称：TOXICOLOGY LETTERS （ 影响因子：4.372； 五年影响因子：4.372 ）

ISSN： 0378-4274

年卷期： 2018 年 283 卷

页码：

收录情况： SCI

摘要： The binding of bisphenol A (BPA) and its halogenated derivatives (halogenated BPAs) to mouse peroxisome proliferator-activated receptor alpha ligand binding domain (mPPAR alpha-LBD) was examined by a combination of in vitro investigation and in silico simulation. Fluorescence polarization (FP) assay showed that halogenated BPAs could bind to mPPAR alpha-LBD* as the affinity ligands. The calculated electrostatic potential (ESP) illustrated the different charge distributions of halogenated BPAs with altered halogenation patterns. As electron-attracting substituents, halogens decrease the positive electrostatic potential and thereby have a significant influence on the electrostatic interactions of halogenated BPAs with mPPAR alpha-LBD*. The docking results elucidated that hydrophobic and hydrogen-bonding interactions may also contribute to stabilize the binding of the halogenated BPAs to their receptor molecule. Comparison of the calculated binding energies with the experimentally determined affinities yielded a good correlation (R-2 = 0.6659) that could provide a rational basis for designing environmentally benign chemicals with reduced toxicities. This work can potentially be used for preliminary screening of halogenated BPAs.

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[1]Simultaneous determination of bisphenol A and its halogenated analogues in soil by fluorescence polarization assay. Sun, Yonghai,Zhang, Tiehua,Zhang, Jie,Li, Tiezhu,Li, Zhuolin,Wang, Yongjun,Zhang, Yue. 2018

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[3]Inhibitory Mechanism of Taxifolin against alpha-Glucosidase Based on Spectrofluorimetry and Molecular Docking. Liu, Jiang,Geng, Sheng,Liu, Benguo,Liu, Jiang,Liang, Guizhao,Wang, Xiansheng.

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