Multiscale Computational Evaluation of Vitex trifolia Phytochemicals as VEGFR2 Inhibitors for Targeted Breast Cancer Therapy.

The vascular endothelial growth factor receptor 2 (VEGFR2) plays a critical role in tumor angiogenesis, making it a key target in breast cancer therapy. This study employs a multiscale computational approach—including molecular docking, molecular dynamics simulations, and ADMET profiling—to evaluate phytochemicals from Vitex trifolia for their potential as VEGFR2 inhibitors. Several compounds demonstrated strong binding affinities, favorable interaction profiles, and drug-like properties, suggesting their promise as lead candidates for targeted anti-angiogenic breast cancer treatment. These findings highlight the therapeutic potential of Vitex trifolia phytochemicals in precision oncology.