Anticancer potential of Dendrocnide meyeniana: phytochemical profiling, ADMET analysis, molecular docking, and in silico cytotoxicity evaluation

The study of phytochemicals offers opportunities for therapeutic development due to their source of bioactive metabolites with diverse pharmacological properties. This research focused on Dendrocnide meyeniana , a plant species analyzed to determine its phytochemical composition and anticancer properties using in silico approaches. Using GC-MS and UHPLC-QTOF-MS, a total of 78 compounds were identified, confirming the plant’s chemical richness. To further assess the pharmaceutical applications, the absorption, distribution, excretion, and toxicity (ADMET) profiles of selected 31 compounds were examined. Among these, nine satisfied the drug-likeness criteria, with eight exhibiting favorable oral bioavailability. Molecular docking simulations were conducted to predict the inhibitory interactions against significant cancer-related targets: ERG, p53, MMP7, and CDK8/Cyclin C. Results revealed strong affinities with cryptotanshinone, emerging as a lead candidate, exhibiting docking scores ranging from -6.5 to -8.3 kcal/mol, surpassing fluorouracil, a standard chemotherapeutic drug. Supporting parameters such as ligand efficiency, inhibition constants, and the number of hydrogen bond interactions confirmed its anticancer potential. Furthermore, in silico cytotoxicity predictions identified Usnic acid, Cryptotanshinone, and related compounds as potential inhibitors of brain glioma and lymphoblastic leukemia cell lines. Overall, these findings highlight D. meyeniana as a valuable reservoir of bioactive metabolites with promising applications in plant-based anticancer drug development.