Screening of type II 5α-reductase inhibitors from traditional Chinese medicine based on molecular docking and molecular dynamics simulation technology
10.7501/j.issn.0253-2670.2020.10.024
- VernacularTitle: 基于分子对接及分子动力学模拟的中药来源II型5α-还原酶抑制剂筛选
- Author:
Xiao-Yun LIU
1
Author Information
1. School of Traditional Chinese Medicine, Guangdong Pharmaceutical University
- Publication Type:Journal Article
- Keywords:
Active ingredient of traditional Chinese medicine;
Hinokiflavone;
Ligustroflavone;
Molecular docking;
Molecular dynamics simulation;
Safflower yellow;
Type II 5α-reductase
- From:
Chinese Traditional and Herbal Drugs
2020;51(10):2819-2827
- CountryChina
- Language:Chinese
-
Abstract:
Objective: To screen the potential type II 5α-reductase inhibitors from active ingredients of traditional Chinese medicine (TCM) based on molecular docking and molecular dynamics (MD) simulation technology. Methods: The molecular docking was used to screen 26 monomer compositions from TCM. Based on the docking results, MD was performed to evaluate the binding strength of compounds with protein. The binding free energy of the system was calculated using the MM/PBSA method. The in vitro micro-reaction system was used to investigate biological activity. Results: The binding energies of 26 monomer compositions from TCM to type II 5-alpha Reductase were different. Among them, ligustroflavone, safflower yellow and hinokiflavone have low binding energies to type II 5-alpha reductase, and their binding abilities were strong. The molecular dynamics simulation results are consistent with the docking results (binding capacity: ligustroflavone-protein > safflower yellow-protein > hinokiflavone-protein). The three components ligustroflavone, safflower yellow and hinokiflavone have a certain inhibitory activity on type II 5α-reductase with the IC50 value of (42.12 ± 3.83), (69.06 ± 6.35), and (191.28 ± 5.90) μmol/L, respectively. Conclusion: Among the screened 26 monomer compositions, ligustroflavone, safflower yellow and hinokiflavone have the potential to be used in the study of treatment and prevention of androgen-dependent diseases, which provides a reference for further exploration and discovery of type II 5α-reductase inhibitors.
