Docking study of 3-mercapto-1,2,4-triazole derivatives as inhibitors for VEGFR and EGFR

Abstract

Computer-aided drug design plays an important role in modern day drug discovery because it provides a more specific range for active compound chemical synthesis in detriment of the traditional ways of drug discovery Relevant studies proved that the epidermal growth factor receptor (EGFR) and vascular endothelial growth factor receptor (VEGFR) are important targets for inhibition, in finding new molecules with potential anticancer activity The aim of the present study was to create a compound library and submit this set of molecules to a docking-based virtual screening process. Molecular docking was carried out using OEDocking HYBRYD, a software with an improved scoring algorithm, which uses a ligand-based scoring function. The obtained results revealed some molecular structures that showed good predicted binding affinity towards their respective protein targets.