Analysis of Mechanism of Cangze Shugan Huoxue Granules in the Treatment of Metabolic Dysfunction-Associated Fatty Liver Disease Based on Network Pharmacology and Molecular Docking Technology
Abstract: Objective: To analyze the mechanism of Cangze Shugan Huoxue Granules in the treatment of metabolic dysfunction-associated fatty liver disease (MAFLD) based on network pharmacology and molecular docking technology. Methods:The main ingredients of Cangze Shugan Huoxue Granules were retrieved and screened from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) and the Encyclopedia of Traditional Chinese Medicine (ETCM) database. The HERB platform and the SwissTargetPrediction database were used to predict drug component targets. The MAFLD dataset GSE48452 was extracted from the GEO database, and R software was used to perform Gene Ontology (GO) functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis on the overlapping targets. A "drug-active ingredients-target" interaction network was constructed using Cytoscape. The STRING database was used for gene interaction network analysis to identify key target genes. Molecular docking was performed to examine the binding affinity between key components and targets. Results: A total of 2 404 MAFLD differential genes, 166 active ingredients from Cangze Shugan Huoxue Granules,1 307 potential therapeutic targets,and 167 overlapping targets were obtained. Three core targets were screened: interleukin-6 (IL-6), non-receptor tyrosine kinase (SRC), and myelocytomatosis viral oncogene homolog (MYC). The main active ingredients were tanshinone ⅡA, salvianolic acid B, atractylodin, etc. Enrichment analyses indicated primary involvement in signaling pathways such as the phosphatidylinositol 3-kinaseprotein kinase B (PI3K-Akt), mitogen-activated protein kinase (MAPK), and Ras-related protein 1 (Rap1) signaling pathways. Molecular docking results demonstrated good binding affinity between the main active ingredients and the core targets. Conclusion:Network pharmacology analysis suggests that Cangze Shugan Huoxue Granules may treat MAFLD by acting on targets such as IL-6, SRC, and MYC through active ingredients like tanshinone ⅡA, salvianolic acid B,and atractylodin,thereby regulating signaling pathways including PI3K-Akt,MAPK,and Rap1.