A study of the mechanism of ZhenWu Tang in the treatment of hepatocellular carcinoma based on network pharmacology and molecular docking.

BackgroundAs an integral part of the comprehensive treatment strategy for hepatocellular carcinoma (HCC) in China, Traditional Chinese Medicine (TCM) offers unique therapeutic advantages. This study aims to elucidate the anti-HCC mechanism of ZhenWu Tang, a classic TCM formula, by employing an integrated approach of network pharmacology and molecular docking.MethodsThe chemical components of ZhenWu Tang were retrieved from the TCMSP database and published literature. Their corresponding potential targets were then predicted via the SwissTargetPrediction database. The names of target proteins were standardized using the UniProt database. Effective therapeutic targets for hepatocellular carcinoma (HCC) were obtained from databases including OMIM and GeneCards. A Venn diagram was generated to identify the overlapping targets between ZhenWu Tang and HCC. A protein-protein interaction (PPI) network for these potential therapeutic targets was constructed using the STRING database and visualized with Cytoscape 3.7.2. Finally, "drug-component-target" and "drug-component-anti-HCC-target" network diagrams were constructed. Using metascape platform, GO (Gene Ontology) and KEGG (Kyoto Encyclopedia of Gene and Genomes) enrichment analysis were carried out on the potential anti hepatoma targets of ZhenWu Tang. Autodock was used to predict the binding mode and affinity between the active compounds and the core targets.ResultsAccording to oral bioavailability and drug like conditions, 61 chemical components of ZhenWu Tang were collected, including the main active components α-Amyrin, Pachymic acid, Kaempferol, β-Sitosterol et al., 249 Zhenwu Tang anti HCC targets were obtained. Protein-Protein interaction (PPI) network calculated that there are mainly TP53, AKT1, GAPDH, TNF and other key targets. Enrichment analysis yielded 218 signal pathways, involving the role of MicroRNAs in cancer, cancer proteoglycan, PI3K/AKT signal pathway, MAPK signal pathway, FoxO signal pathway, etc. Molecular docking results showed that Zhenwu Tang had good affinity with liver cancer protein targets.ConclusionZhenWu Tang can treat HCC by inhibiting tumor cell proliferation and promoting tumor cell apoptosis through multiple components, multiple targets and multiple pathways.