Molecular Docking of EGFR Inhibitors

The crystal structure of epidermal growth factor receptor (EGFR) cocrystallized with Lapatinib was downloaded from protein data bank (PDB file: 1XKK) [35 (link)]. The MOE 2010 program was used for carrying out molecular docking for the target derivatives 2–9 inside the EGFR active site. The cocrystallized ligand was redocked inside the dynamic site in order to ensure the veracity of the docking study and the RMSD was determined. The 3D structures of the prepared compounds were built by the MOE molecular builder, then protonated, followed by energy minimization, then saved in an mdb file to be docked inside the active site of EGFR. Hydrogen bonds, interacting groups, and docking scores are listed in Table 2.