Wang Ting, Liu Yaquan, Zhuang Xuming, Luan Feng, Zhao Chunyan
College of Chemistry and Chemical Engineering, Yantai University, 264005, Yantai, China.
School of Pharmacy Lanzhou University, 730000, Lanzhou, China.
Curr Comput Aided Drug Des. 2021;17(5):655-665. doi: 10.2174/1573409916666200712140245.
Isoflavone phytoestrogens, commonly present in natural plants, are closely related to human health. The combination of them with estrogen receptors in the body can play an important role in the prevention and treatment of cardiovascular diseases, cancer, and menopausal diseases. This research is conducted for the wider application of isoflavone phytoestrogens in various fields.
In this study, molecular docking studies and molecular dynamics simulations were performed to explore the affinities and interaction between three typical isoflavone phytoestrogens and estrogen receptors (ERα and ERβ), respectively.
Molecular docking results showed that the affinity of genistein, daidzein, and formononetin was different, and the ligand structures and hydrogen bonds force were the main factors affecting the binding abilities.
The calculation of the binding free energy shows the stability of the complex and the contribution of various interactions to the binding free energy. The decomposition of binding free energy indicates that van der Waals interaction and electrostatic interaction promote the binding of the complex, which are in agreement with the docking studies.
异黄酮植物雌激素常见于天然植物中，与人类健康密切相关。它们与体内雌激素受体结合，在心血管疾病、癌症和更年期疾病的防治中发挥重要作用。本研究旨在促进异黄酮植物雌激素在各领域的广泛应用。
本研究分别进行分子对接研究和分子动力学模拟，以探究三种典型异黄酮植物雌激素与雌激素受体（ERα和ERβ）之间的亲和力和相互作用。
分子对接结果表明，染料木黄酮、大豆苷元和芒柄花素的亲和力不同，配体结构和氢键作用力是影响结合能力的主要因素。
结合自由能的计算表明了复合物的稳定性以及各种相互作用对结合自由能的贡献。结合自由能的分解表明，范德华相互作用和静电相互作用促进了复合物的结合，这与对接研究结果一致。
