Interaction of Coumarin Phytoestrogens with ER alpha and ER beta: A Molecular Dynamics Simulation Study

• Type: Article in International Scientific Journal
• Date: 2020

Authors

Wang, T (Author) Other; Wang, YF (Author) Other; Zhuang, XM (Author) Other; Luan, F (Author) Other; Zhao, CY (Author) Other; Natalia N D S Cordeiro (Author) FCUP

Journal

Title: Molecules

Vol. 25

Final page: 1165

ISSN: 1420-3049

Publisher: MDPI

Indexing

ISI Web of Knowledge - 10 Citations

Scopus - 11 Citations

Other information

Authenticus ID: P-00R-VE1

DOI: 10.3390/molecules25051165

Abstract (EN): Coumarin phytoestrogens, as one of the important classes of phytoestrogens, have been proved to play an important role in various fields of human life. In this study, molecular simulation method including molecular docking and molecular dynamics methods were performed to explore the various effects between four classical coumarin phytoestrogens (coumestrol, 4-methoxycoumestrol, psoralen and isopsoralen), and estrogen receptors (ER alpha, ER beta), respectively. The calculated results not only proved that the four coumarin phytoestrogens have weaker affinity than 17 beta -estradiol to both ER alpha, and ER beta, but also pointed out that the selective affinity for ER beta is greater than ER alpha. In addition, the binding mode indicated that the formation of hydrogen bond and hydrophobic interaction have an important effect on the stability of the complexes. Further, the calculation and decomposition of binding free energy explored the main contribution interactions to the total free energy.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 18