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Phytotherapeutic chemicals help to control, inhibit, or alleviate symptoms of diseased cells. The purpose of this research is to use LC-MS analysis to assess the chemotherapeutic efficacy of plant-derived compounds in inhibiting tumorigenesis. The current study is to evaluate the functionally bioactive phytocompounds of Vitex negundo for anticancer activity and execute an in silico molecular docking assessment of V. negundo. HPLC, LC-MS analysis, and DFT studies were used to evaluate bioactive phytocompounds, Casticin, and Luteolin. Further in-silico molecular docking studies of Casticin and Luteolin were performed against breast cancer targets to study the anticancer activities. Subsequently, these phytochemicals were tested for therapeutic activity through the ADMET evaluation using SwissADME and admetSAR prediction tools. ADMET prediction results revealed that Luteolin and Casticin might have the maximum anticancer activity against the various drug target proteins among all the phytochemicals identified in the LC-MS analysis and further, the significant compounds characterized by LC-MS analysis were subjected to molecular docking analysis to orient the ligand-protein interaction and their binding energy. Further, the chemical stability and chemical reactivity of compounds with optimized structures were ascertained with the DFT study. These results suggested the effectiveness of the pipeline adapted to extract and isolate the phytochemicals with pharmacological significance and targeted activity. [ABSTRACT FROM AUTHOR]