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

• Tipo: Artigo em Revista Científica Internacional
• Data: 2020

Autores

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

Revista

Título: Molecules

Vol. 25

Página Final: 1165

ISSN: 1420-3049

Editora: MDPI

Indexação

ISI Web of Knowledge - 10 Citações

Scopus - 11 Citações

Outras Informações

ID Authenticus: 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.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 18