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

文献类型： 外文期刊

第一作者： Zhang, Tiehua

作者： Zhang, Tiehua;Zhong, Shuning;Dong, Shuyue;Guan, Tianzhu;Zhang, Jie;Li, Tiezhu;Wang, Yongjun;Hou, Ligang;Xing, XiaoJia

作者机构：

关键词： Estrogenic activity; Tanshinones; Fluorescence polarization; Luciferase reporter assay; Molecular docking

期刊名称：FOOD CHEMISTRY （ 影响因子：7.514； 五年影响因子：7.516 ）

ISSN： 0308-8146

年卷期： 2019 年 270 卷

页码：

收录情况： SCI

摘要： This work aims to investigate the structure-activity relationship for binding and activation of human estrogen receptor alpha ligand binding domain (hER alpha-LBD) with tanshinones by a combination of in vitro and in silico approaches. The recombinant hER alpha-LBD was expressed in E. coli strain. The direct binding interactions of tanshinones with hER alpha-LBD and their ER alpha agonistic potency were investigated by fluorescence polarization (FP) and reporter gene assays, respectively. FP assay suggested that the tested tanshinones can bind to hER alpha-LBD as affinity ligands. Tanshinones acted as agonists of hER alpha 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 hER alpha-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.

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