Therapeutic targets and molecular mechanisms of Huangqin decoction in liver cancer: a network pharmacology and molecular docking approach

Introduction: Huangqin decoction (HD) is a traditional Chinese medicine used for complementary therapy of liver cancer. However, its molecular mechanism of action is still unclear. Methods: After determining the active ingredients and targets of HD and identifying the genes related to liver cancer, a protein-protein interaction (PPI) network of the overlapping genes. The Metascape platform was used to perform gene ontology (GO) and kyoto encyclopedia of genes and genomes (KEGG) enrichment analysis and the PubChem database, SwissADME database, PyMOL software, and AutoDock software were used to perform molecular docking. The Gene Expression Profiling Interactive Analysis (GEPIA) and Human Protein Atlas (HPA ) database were used to evaluate the expression levels, survival analysis, and pathological stage. The Cancer Genome Atlas (TCGA) database was used to extract the clinical and RNA-seq data of liver cancer patients. The R packages were used to analyse clinical data. Results: Network pharmacology and molecular docking revealed the potential molecular mechanisms of HD in the treatment of liver cancer. The active components of HD were quercetin, kaempferol, wogonin, baicalein, naringenin, formononetin, isorhamnetin, and medicarpin. HD modulated the expression of AKT1, TP53, TNF, IL6, CTNNB1, VEGFA, and ESR1. Conclusion: HD treats liver cancer in a multi-component, multi-target, and multi-pathway manner. Our findings encourage further studies on the mechanisms underlying the therapeutic effects of HD in liver cancer. The proofof-concept approach enable future studies on the molecular mechanisms of traditional Chinese medicine and contribute to the development of novel therapeutic targets.