Exploring Therapeutic Mechanism of Sanqi Wudan Powder in Treating Hepatocellular Carcinoma Based on Network Pharmacology and Molecular Docking Technology
Abstract: Objective: To explore the therapeutic mechanism of Sanqi Wudan Powder in treating hepatocellular carcinoma based on network pharmacology and molecular docking technology. Methods: The active components of Sanqi Wudan Powder were retrieved from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP). The targets of these active components were predicted using the Swiss Target Prediction database. Disease-related targets for hepatocellular carcinoma were collected from the GeneCards, Online Mendelian Inheritance in Man (OMIM),and Therapeutic Target Database (TTD). The intersection targets of active components and disease targets were used to construct a protein-protein interaction (PPI) network using the STRING 12.0 database. A "drug-active component-target" network was constructed using Cytoscape 3.10.1 software. Core target genes were subjected to Gene Ontology (GO) function and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis using the OmicShare platform. Molecular docking was performed using AutoDockTools software to validate the binding affinity between core targets and active components. Results:A total of 27 active components and 502 related targets of Sanqi Wudan Powder were identified,along with 2 718 gene targets for hepatocellular carcinoma. There were 231 intersection targets between Sanqi Wudan Powder and hepatocellular carcinoma,among which protein kinase B1 (AKT1), signal transducer and activator of transcription 3 (STAT3), epidermal growth factor receptor (EGFR), cysteine-aspartate specific proteinase 3 (CASP3), and B-cell lymphoma 2 (BCL-2) were identified as Hub genes. Molecular docking results showed that the core components had good binding affinity with key targets. Conclusion: The active components of Sanqi Wudan Powder may exert therapeutic effects on hepatocellular carcinoma by acting on tumor-related targets such as AKT1, STAT3, EGFR, CASP3, and BCL-2, regulating cancer-related pathways, PI3K-Akt signaling pathway, lipid and atherosclerosis pathways, and MAPK signaling pathway,thereby influencing biological processes such as cell growth,proliferation,apoptosis,oxidative stress,and immunity.