Calotropis procera: Network Pharmacology-based Virtual Screening and Molecular Mechanism Exploration against Hepatocellular Carcinoma

Abstract BACKGROUND: This study strategically investigates the antihepatocarcinogenic properties of Calotropis procera , also known as milkweed. Despite extensive literature on its ethnomedicinal uses and pharmacological activities, recent comprehensive analyses of its therapeutic potential and toxicity are lacking. This research utilizes network pharmacology, virtual screening, and molecular mechanism validation to explore its efficacy against hepatocellular carcinoma (HCC). MATERIALS AND METHODS: A network pharmacology-based approach was employed to identify active ingredients and elucidate potential molecular mechanisms of C. procera in HCC treatment. Techniques included active component screening, target prediction, gene ontology, and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis, complemented by molecular docking validation. RESULTS: The study identified 41 active constituents and 10 critical gene targets, including AKT1, TP53, tumor necrosis factor, BCL2, and EGFR. Network analysis revealed that C. procera influences tumor-associated signaling pathways, suggesting a promising preventive impact on hepatocellular carcinoma. CONCLUSION: The findings underscore the potential of C. procera as a natural therapeutic agent for HCC. By modulating key signaling pathways, it presents a dual approach to enhancing therapeutic efficacy while ensuring safety. This research lays the groundwork for future exploration of C. procera -derived compounds in pharmaceutical and biomedical contexts, opening avenues for innovative cancer treatment strategies.