Potent VEGFR-2 inhibitors for resistant breast cancer: a comprehensive 3D-QSAR, ADMET, molecular docking and MMPBSA calculation on triazolopyrazine derivatives.

ABSTRACT: More people are being diagnosed with resistant breast cancer, increasing the urgency of developing new effective treatments. Several lines of evidence suggest that blocking the kinase activity of VEGFR-2 reduces angiogenesis and slows tumor growth. In this study, we developed novel VEGFR-2 inhibitors based on the triazolopyrazine template by using comparative molecular field analysis (CoMFA) and molecular similarity indices (CoMSIA) models for 3D-QSAR analysis of 23 triazolopyrazine-based compounds against breast cancer cell lines (MCF -7). Both CoMFA (Q² = 0.575; R ² = 0.936, R_pred ² = 0.956) and CoMSIA/SE (Q² = 0.575; R ² = 0.936, R_pred ² = 0.847) results demonstrate the robustness and s

SUBMITTER: Baammi S 

PROVIDER: S-EPMC10702966 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature