Study of Gnetum gnemon metabolites as potential anti-breast and prostate cancer by metabolomic and molecular docking

Breast and prostate cancers are significant health concerns worldwide, demanding novel and effective therapeutic approaches. This study explores the potential of Gnetum gnemon seed metabolites as anticancers agent through metabolomic profiling and molecular docking analysis. Six metabolites from G. gnemon seed were identified, which met Lipinski’s rule of five criteria, suggesting their drug-like properties. A panel of 10 molecular target proteins, including PTGS1, PTGS2, ESR1, SIRT1, SIRT3, SIRT5, AKT1, JAK2, BRAF, and NOS3, relevant to breast and prostate cancer pathways, were selected for molecular docking simulations. The binding interactions and free binding energy assessments identified gnetol and gnetin C as the most promising metabolites, showing strong interactions with multiple target proteins. Gnetol exhibited potential in targeting ESR1 and SIRT5, suggesting a mechanism for breast cancer inhibition. On the other hand, gnetin C emerged as a potent allosteric inhibitor of AKT1, potentially impacting breast and prostate cancer pathways. These findings highlight G. gnemon metabolites, particularly gnetol and gnetin C, as potential candidates for further preclinical and clinical studies as anti-breast and prostate cancer agents.