Exploring inhibitory components of Hedyotis diffusa on androgen receptor through molecular docking and molecular dynamics simulations.

ABSTRACT: To explore the effective ingredients and mechanisms of action in Hedyotis diffusa (HD) that have inhibitory effects on androgen receptors (AR) using molecular docking and molecular dynamics simulations (MDS). The effective ingredients of HD were collected through Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform database and literatures. All components were docked with AR using Libdock. The receptor ligand interaction between the optimal ligand and AR were analyzed. Two simulation systems, namely I and II, containing AR and testosterone propionates (TP) were constructed, which System II contained the optimal ligand. The duration of the MDS was set to 300 ns. The distance between TP and AR peripheral active sites, root mean square deviation of ligand and recep

SUBMITTER: Xiang J 

PROVIDER: S-EPMC10754563 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature