Multiscale computational evaluation of Vitex trifolia phytochemicals as VEGFR2 inhibitors for targeted breast cancer therapy.

ABSTRACT: Breast cancer (BC), the second most common cancer, is a genetically heterogeneous disease driven by angiogenesis, cell growth, metastasis, and oxidative stress. VEGFR2, a key angiogenesis regulator, presents a potential target for inhibiting the angiogenic process essential for tumor growth. The present study aimed to investigate the therapeutic potential of phytochemicals of Vitex trifolia to inhibit VEGFR2 for BC. The current study employed extensively in silico-based computational tools to assess the binding affinity and interactions through docking and validating through simulations, along with evaluating the molecular characteristics of the phytochemicals of Vitex trifolia. The docking results revealed that VT-6 (cynaroside) showed the highest docking score (-14.611 kcal/mol), followe

SUBMITTER: Fatima A 

PROVIDER: S-EPMC12151475 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature