In vitro and in silico perspectives on estrogenicity of tanshinones from Salvia miltiorrhiza

Food Chemistry
Tiehua ZhangTiezhu Li

Abstract

This work aims to investigate the structure-activity relationship for binding and activation of human estrogen receptor α ligand binding domain (hERα-LBD) with tanshinones by a combination of in vitro and in silico approaches. The recombinant hERα-LBD was expressed in E. coli strain. The direct binding interactions of tanshinones with hERα-LBD and their ERα agonistic potency were investigated by fluorescence polarization (FP) and reporter gene assays, respectively. FP assay suggested that the tested tanshinones can bind to hERα-LBD as affinity ligands. Tanshinones acted as agonists of hERα as demonstrated by transactivation of estrogen response element (ERE) in transiently transfected MCF-7 cells and by molecular docking of these compounds into the hydrophobic binding pocket of hERα-LBD. Interestingly, comparison of the calculated binding energies versus Connolly solvent-excluded volume and experimental binding affinities showed a good correlation. This work may provide insight into chemical and pharmacological characterization of novel bioactive compounds from Salvia miltiorrhiza.

Citations

Oct 2, 2020·Journal of Environmental Science and Health. Part A, Toxic/hazardous Substances & Environmental Engineering·Yue LengYongjun Wang
Jun 3, 2020·Annals of the New York Academy of Sciences·Min LiaoShangzhong Liu
Mar 2, 2021·The American Journal of Chinese Medicine·Yuan LiangZhengyi Wei
May 19, 2021·Food and Chemical Toxicology : an International Journal Published for the British Industrial Biological Research Association·Mengxue DiaoTiehua Zhang
Jul 18, 2021·Food and Chemical Toxicology : an International Journal Published for the British Industrial Biological Research Association·Yue LengJie Zhang
Jul 12, 2021·Food and Chemical Toxicology : an International Journal Published for the British Industrial Biological Research Association·Chenfei LiTiehua Zhang
Oct 27, 2021·Critical Reviews in Food Science and Nutrition·Jie ZhangTiehua Zhang

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