Natural Product-based Anticancer Potential of Derris Scandens Stem Bark: In Vitro and In Silico Approaches

Abstract

Natural products continue to be an important source of anticancer phytochemicals due to their variety bioactive constituents and favorable safety profiles. Derris scandens is traditionally used for various ailments, but, its anticancer potential remains inadequately explored. The anticancer potential of Derris scandens bark was investigated through complementary in vitro cytotoxicity assays and in silico molecular docking analyses. Dried bark material was subjected to sequential extraction with petroleum ether, dichloromethane, ethyl acetate, and methanol. The resulting extracts were subsequently screened for their preliminary phytochemical constituents.  Five prominent compounds detected through GC–MS analysis were chosen for molecular docking evaluation against cyclin-dependent kinase (CDK) and epidermal growth factor receptor (EGFR) targets to investigate their possible interactions and anticancer activity. Phytochemical profiling by TLC and GC-MS revealed the presence of several biologically active constituents in the methanolic bark extract of Derris scandens. The tested extract exhibited appreciable cytotoxic effects against the MCF-7 and HepG2 cancer cell lines, yielding IC₅₀ values of 39.8 μg/mL and 46.9 μg/mL, respectively. Molecular docking analysis indicated that α-amyrin and himachalol interacted favorably with the CDK8 protein, exhibiting binding energies of −7.9 and −7.5 kcal/mol, respectively, which were comparable to the reference inhibitor, sorafenib. In the EGFR docking study, α-amyrin showed a binding energy of −7.7 kcal/mol, closely approaching that of the standard inhibitor erlotinib (−7.8 kcal/mol). The results indicate that the identified phytoconstituents may have considerable anticancer potential by interacting effectively with critical molecular targets associated with the development and progression of cancer.