In silico Exploration of Quinazolinone-incorporated-chalcones as EGFR inhibitors (T790M mutated) to Combat Lung Cancer
Abstract
The current research concentrates on the insilico exploration of quinazolinone-incorporated chalcones (42 ligands) as anti-lung-cancer agents by evaluating their ability to inhibit mutated EGFR (T790M mutation) by docking studies employing autodock 4. The observed free binding energies of the ligands were -45.44 KJ/mol to -34.64 KJ/mol and the observed inhibition constants range was 11.04 nM to 853.47 nM. In the docking studies, when compared with the reference EGFR TKIs (erlotinib, afatinib, and naquotinib), all the docked 42 ligands were found to have higher potency and the compound C19 was found as the most potent ligand (binding energy = -45.44 KJ/mol and inhibition constant = 11.04 nM). As per the Osiris property explorer prediction, ligand C6 was with the highest drug score (0.42) followed by ligand C9(0.35).
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