Revolutionizing and identifying the mechanism of Rauwolfia Vomitoria against ovarian cancer: Molecular docking and network pharmacology

Background: Rauwolfia vomitoria, a medicinal herb with diverse pharmacological activities, has been reported for its anticancer properties, yet its molecular mechanisms in ovarian cancer remain largely unexplored. Purpose: This study aimed to investigate the therapeutic potential of Rauwolfia vomitoria against ovarian cancer and to elucidate its underlying molecular mechanisms using a network pharmacology and computational approach. Methods: Putative target genes of Rauwolfia vomitoria were identified from pharmacological databases, while ovarian cancer-related genes were retrieved from the GeneCards database and standardized using UniProt. Overlapping targets were subjected to Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses. A protein–protein interaction (PPI) network and a compound–target–pathway network were constructed to visualize key molecular interactions. Furthermore, molecular docking was performed to assess binding affinity of active compounds to core proteins, followed by molecular dynamics (MD) simulations to evaluate interaction stability. Results: A total of 78 overlapping target genes were identified as potential mediators of Rauwolfia vomitoria activity against ovarian cancer. GO enrichment revealed involvement in biological processes such as drug response and apoptosis, while KEGG analysis highlighted PI3K，AKT1 and cancer-associated signaling pathways as key mechanisms. The PPI network identified five pivotal hub proteins with strong interactions. Docking analysis demonstrated high binding affinities of Rauwolfia vomitoria compounds with these proteins, which were further confirmed by MD simulations showing stable compound–protein interactions. Conclusions: This integrative analysis reveals the multi-target pharmacological mechanisms of Rauwolfia vomitoria in ovarian cancer treatment. By modulating apoptosis, drug response, and PI3K–AKT1 signaling, the herb shows promise as a potential therapeutic agent. These findings provide a strong foundation for future experimental validation and development of novel ovarian cancer therapeutics.