Molecular Docking Analysis on Epidermal Growth Factor Receptor Wild Type (EGFRwt) with Quinazoline Derivative Compounds as Tyrosine Kinase Inhibitors

Abstract

Molecular docking analysis for protein EGFRwt with quinazoline derivatives had been carried out. Six quinazoline derivatives obtained from previous experiment and two compounds predicted by QSAR were docked into EGFRwt using AutoDock program. Comparing between six compounds and erlotinib, these compounds have lower binding energies of _6.54, _6.48, _6.22, _6.24, _6.11 and _6.09, respectively than erlotinib (_4.84 kcal/mol). Docking result of two compounds resulted from QSAR exhibited lower binding energies of _4.85 and _5.96 kcal/mol than erlotinib. Binding pose from those compounds took place in amino acid residue Met769 in distance range of hydrogen bond 1.7 until 2.1 Å.