Mechanisms of Yinchen combined with Huangbai against Non-alcoholic fatty liver disease based on Network pharmacology, Molecular docking and Molecular Dynamics Simulations

Non-alcoholic fatty liver disease (NAFLD) is a growing health concern with increasing prevalence. Traditional Chinese Medicine (TCM), particularly Yinchen and Huangbai, shows significant promise in NAFLD prevention and treatment. This study aims to explore their mechanisms against NAFLD by identifying active compounds and potential targets. We employed network pharmacology, integrating multiple databases including TCMSP, GeneCards, Therapeutic Target Database, and OMIM. Venn diagrams from VENNY2.1 identified overlapping targets, which were analyzed via PPI networks in STRING and visualized in Cytoscape 3.9.1. Key targets were further analyzed using Metascape for GO and KEGG enrichment. Molecular docking assessed the affinity between key targets and active compounds, followed by MD simulations to evaluate complex stability. Results showed TNF, AKT1, PPARG, STAT3, and HSP90AA1 as top targets, with Genkwanin and Rutaecarpine as key compounds. These compounds demonstrated effective binding to TNF, PPARG, and HSP90AA1 through docking and MD simulations. In conclusion, Genkwanin and Rutaecarpine may alleviate NAFLD by modulating related pathways, with potential therapeutic targets including TNF, HSP90AA1, and PPARG. This study provides valuable insights into the mechanisms of Yinchen and Huangbai in NAFLD treatment, offering directions for future research in managing age-related diseases.