Aim and Objective:
Isoflavone phytoestrogens, which commonly present in natural plants, are closely related to
human health. The combination of them with estrogen receptors in the body can play a more 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.
Method:
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.
Results and Conclusion:
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.
Germacrone derivatives: synthesis, biological activity, molecular docking studies and molecular dynamics simulations
