Pharmacophore screening, molecular docking, and MD simulations for identification of VEGFR-2 and c-Met potential dual inhibitors.

ABSTRACT:

Introduction

The vascular endothelial growth factor receptor 2 (VEGFR-2) and the mesenchymal-epithelial transition factor (c-Met) are critical in the pathogenesis and progression of various cancers by synergistically contributing to angiogenesis and tumor progression. The development of dual-target inhibitors for VEGFR-2 and c-Met holds promise for more effective cancer therapies that could overcome tumor cell resistance, a limitation often observed with inhibitors targeting a single receptor.

Methods

In this study, a computational virtual screening approach involving drug likeness evaluation, pharmacophore modeling and molecular docking was employed to identify VEGFR-2/c-Met dual-target inhibitors from ChemDiv database. Subsequent molecular dynamics (MD) simulations and MM/

SUBMITTER: Dong J 

PROVIDER: S-EPMC11926154 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature