Abstract
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 (ERα, ERβ), respectively. The calculated results not only proved that the four coumarin phytoestrogens have weaker affinity than 17β-estradiol to both ERα, and ERβ, but also pointed out that the selective affinity for ERβ is greater than ERα. 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.
Highlights
Phytoestrogens are a class of non-steroidal compounds presence in plants that bind to estrogen receptors (ER) in mammals and humans [1,2]
Each of the four coumarin phytoestrogens acted as a ligand to bind to the estrogen receptor (ERα and ERβ )
The results of docking showed that the affinity of coumarin phytoestrogens for ERα and ERβ is generally lower than 17β-estradiol for both
Summary
Phytoestrogens are a class of non-steroidal compounds presence in plants that bind to estrogen receptors (ER) in mammals and humans [1,2]. Most of the phytoestrogens with heterocyclic polyphenols are similar to estrogens (such as 17β-estradiol) in mammals. Phytoestrogens play an important role in the prevention and treatment of menopausal symptoms, breast cancer, osteoporosis and cardiovascular diseases. Among the discovered phytoestrogens, they can be divided into several categories according to their chemical structures [6]: isoflavones, coumarins, lignans, stilbenes, triterpenoids, sterols and others [7,8,9]. Some researchers described the use of isoflavone phytoestrogens in breast cancer, osteoporosis and cardiovascular diseases as well as practice in scientific research [10,11,12,13,14,15]. Coumarin phytoestrogens are another kind of important phytoestrogens, Molecules 2020, 25, 1165; doi:10.3390/molecules25051165 www.mdpi.com/journal/molecules and the like [16,17]
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