Investigating the Mechanism of Hedysarum Multijugum Maxim in the Treatment of Liver Cancer through Network Pharmacology and Molecular Docking Validation.

Introduction: Hedysarum Multijugum Maxim (HMM), a Chinese traditional medicine , exerts anti-tumor effects and has been extensively studied for its potential to treat cancer in recent years. Clinical research has shown that HMM can control hepatocellular cancer, but the exact molecular mechanism is unclear.

Methods: To identify the principal bioactive constituents of HMM and their corresponding targets, we constructed a protein-protein interaction (PPI) network. Secondly, the Cytoscape software was utilized to delineate the relationships among drugs, active components, targets, and illnesses. Gene Ontology (GO) analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis using the clusterProfiler tools on the DAVID platform and the Bioconductor package in R. Molecular docking was performed on the PubChem database, whereas the AutoDock, and PyMOL software were utilized to explore the binding affinity of the primary targets and active molecules.

Results: Network pharmacology and molecular docking analyses identified six key active constituents of HMM: quercetin, kaempferol, formononetin, isorhamnetin, calycosin, and 7-O-methylisomucronulatol. It was predicted that this herb can modulate the expression of several genes, including TP53, AKT1, MYC, CASP3, VEGFA, EGFR, HIF1A, ESR1, CCND1, and PTGS2.

Conclusion: HMM has potential therapeutic effects on the liver cancer. This study provides important insights regarding the methods for investigating HMM in the treatment of hepatocellular cancer.