Prioritization of phytochemical isolation and characterization against HER2 as a breast cancer target based on chromatographic methods, DFT studies, 3D-QSAR analysis, and molecular docking simulations

Cancer remains one of the leading causes of death globally. Over the past few decades, significant advancements in cancer diagnostics, prevention, and therapeutics have been achieved. However, developing effective treatments with minimal adverse effects remains the most critical challenge for the medical community. Breast cancer is the second most common cause of cancer-related death in women. Thus, there is a need for novel therapeutic strategies that can effectively cure cancer. In the present study, we extracted very efficient bioactive phytocompounds from the <i>Vitex negundo</i> plant species, which has shown abundant medicinal properties since ancient times. The extracted plant sample was isolated and purified using HPLC analysis and LC-MS techniques. The LC-MS studies revealed the presence of two important bioactive phytocompounds, artemetin and catechin, in the plant extract. The functional groups present in each phytochemical were evaluated by FTIR analysis. Quantitative Structure-Activity Relationship (QSAR) studies were performed to understand the structure-activity relationships of bioactive compounds virtually, thereby minimizing labor costs and time. Artemetin and Catechin extracted from plant samples were evaluated for their antioxidant activity and anticancer activity using <i>in silico</i> molecular docking studies. Further, the physicochemical properties of these phytocompounds were analyzed using density functional theory (DFT) studies. These results suggest the efficiency of the method used to isolate phytocompounds with target-specific activity.