Thyroid Disruption by Bisphenol S Analogues via Thyroid Hormone Receptor β: in Vitro, in Vivo, and Molecular Dynamics Simulation Study

Environmental Science & Technology
Liping LuShulin Zhuang

Abstract

Bisphenol S (4-hydroxyphenyl sulfone, BPS) is increasingly used as a bisphenol A (BPA) alternative. The global usage of BPS and its analogues (BPSs) resulted in the frequent detection of their residues in multiple environmental media. We investigated their potential endocrine-disrupting effects toward thyroid hormone receptor (TR) β. The molecular interaction of BPSs toward TRβ ligand binding domain (LBD) was probed by fluorescence spectroscopy and molecular dynamics (MD) simulations. BPSs caused the static fluorescence quenching of TRβ LBD. The 100 ns MD simulations revealed that the binding of BPSs caused significant changes in the distance between residue His435 at helix 11(H11) and residue Phe459 at H12 in comparison to no ligand-bound TRβ LBD, indicating relative repositioning of H12. The recombinant two-hybrid yeast assay showed that tetrabromobisphenol S (TBBPS) and tetrabromobisphenol A (TBBPA) have potent antagonistic activity toward TRβ, with an IC10 of 10.1 and 21.1 nM, respectively. BPS and BPA have the antagonistic activity with IC10 of 312 and 884 nM, respectively. BPSs significantly altered the expression level of mRNA of TRβ gene in zebrafish embryos. BPS and TBBPS at environmentally relevant concentrations have...Continue Reading

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Citations

Apr 11, 2019·International Journal of Molecular Sciences·Sergio JarqueJavier Terriente
Jun 25, 2019·Journal of Biomolecular Structure & Dynamics·Yanmin ZhangHaichun Liu
Mar 19, 2019·Journal of Biomolecular Structure & Dynamics·Yunsong MuSi Luo
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Aug 26, 2020·Environmental Science & Technology·Shaochen PangGuibin Jiang
Oct 15, 2019·Environmental Science & Technology·Wenqing TuJan Alexander Mennigen
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Sep 15, 2020·Journal of Chemical Information and Modeling·Xingye ChenYanmin Zhang
Oct 4, 2019·Journal of Chemical Information and Modeling·Xiangying ZhangHaoliang Yuan
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Oct 9, 2021·Environmental Toxicology and Pharmacology·Haiyan AnJinshao Ye
Dec 1, 2021·Chemical Research in Toxicology·Sathisaran UmamaheswariMathan Ramesh

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