Exploring the action mechanism of Zhizhu Wan in treating non-alcoholic fatty liver based on network pharmacology and molecular docking
Objective:To investigate the potential targets and action mechanisms of Zhizhu Wan(枳术丸)in the treatment of non-alcoholic fatty liver disease(NAFLD)through network pharmacology and molecular docking technology.Methods:The active ingredients and corresponding targets of Zhizhu Wan were screened through the TCMSP database.Disgenet,GeneCards,and OMIM databases were used to predict NAFLD related targets.Focusing on common targets,key targets of Zhizhu Wan on NAFLD were obtained.The confirmed key targets were inputted into the STRING database to construct a protein-protein interaction network,which was visualized by Cytoscape 3.8.0 software.In Metascape database,the gene ontology(GO)analysis and Kyoto encyclopedia of genes and genomes(KEGG)pathway enrichment analysis for key targets were performed.Molecular docking validation was performed by AutoDock Vina,and results with lower binding energies were visualized by PyMOL software.Results:There were 125 targets of Zhizhu Wan,1 506 targets of NAFLD,and 51 common targets of drug and disease.The core targets included Akt serine/threonine kinase 1(AKT1),tumor protein p53(TP53),tumor necrosis factor(TNF),and interleukin(IL)-6,which might act on NAFLD by IL-17,phosphatidylinositol 3 kinase/protein kinase B(PI3K-Akt)and hypoxia inducible factor-1(HIF-1)signaling pathways.The molecular docking results showed a strong affinity between the core target and the drug components.Conclusion:Through these studies,the important active components and possible modes of action of Zhizhu Wan on NAFLD can be preliminary understood,and scientific basis for further research on drug efficacy,action mechanism,and practical application can be provided.
万方数据
维普
