Bioactivity studies and Insilico studies of the isolated compound from ancient plant Vitex negundo against breast cancer

Cancer is a global disease that causes many deaths worldwide. A cure for cancer has not yet been fully defined. In this context, there is an extensive demand for alternative medicines that can cure cancer efficiently with lesser side effects. Nature contains a wide range of unevaluated medicinal plants. One such plant is, Vitex negundo. It is an ancient shrub that has many medicinal properties. In our study, we had isolated and purified biologically active artemetin compound from plant through ethyl acetate extract, characterized it, elucidated the structure, and evaluated its biological activities. The phytocompound has shown potential antioxidant activity. Thus, it reveals that it consists of free radicals and the potential for scavenging activity. Furthermore, it has efficient cytotoxic activity against traditional breast cell lines of cancer, MCF-7. The western blotting of caspase-3 and caspase-9 was studied and observed that it has apoptotic potential. A network analysis was carried out to esti-mate the closely related proteins and genes involved in breast cancer. The In-silico analysis of phytocompound, artemetin against the cancer-causing proteins was carried out via molecular docking and dynamic simulation studies. Further clinical studies are required to evaluate the full potential of the phytocompound.