College of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, China.
School of Pharmacy Lanzhou University, Lanzhou 730000, China.
Molecules. 2020 Mar 5;25(5):1165. doi: 10.3390/molecules25051165.
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 ER), respectively. The calculated results not only proved that the four coumarin phytoestrogens have weaker affinity than 17β-estradiol to both ER and ER, but also pointed out that the selective affinity for ER is greater than ER. 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.
香豆素类植物雌激素作为植物雌激素的重要类别之一，已被证明在人类生活的各个领域发挥着重要作用。在这项研究中，采用分子模拟方法，包括分子对接和分子动力学方法，分别研究了四种经典香豆素类植物雌激素（大豆素、4-甲氧基大豆素、补骨脂素和异补骨脂素）与雌激素受体（ERα 和 ERβ）之间的各种相互作用。计算结果不仅证明了这四种香豆素类植物雌激素与 ERα 和 ERβ 的亲和力均弱于 17β-雌二醇，还指出其对 ERα 的选择性亲和力大于 ERβ。此外，结合模式表明氢键和疏水相互作用的形成对配合物的稳定性有重要影响。进一步通过结合自由能的计算和分解，探讨了对总自由能有主要贡献的相互作用。
