Epidermal Growth Factor Receptor (EGFR) is a member of the EGFR/HER family of receptor tyrosine kinases (RTKs) plays an important role in normal organogenesis and in neoplastic processes of cell proliferation, inhibition of apoptosis, angiogenesis, and metastatic spread. EGFR expression is frequent in Non-Small Cell Lung Cancers (NSCLC) and over expression is observed in 32-79% of NSCLC patients. In the present study, attempts are made to identify ligands with Phenylquinazoline moiety having better inhibition of EGFR using computational methods. A set of 27 molecules are designed and docked with the EGFR protein. ADME and Toxicity studies are performed by using Discovery Studio 2.5. 11 ligands like 1, 2, 3, 6, 7, 9, 13, 17, 19, 24 and 25 have shown better Dock score when compared to gefitinib, a marketed potent EGFR inhibitor, in which Ligand-1, N-(4-bromo-2- fluorophenyl)-6-methoxy-7-((1-methyl-1,2- dihydropyridin-4-yl)methoxy)quinazolin-4-amine is having highest Dock score of 62.131. Ligands like 1, 2 and 24 is having better docking scores and the results of Toxicity studies also supported this ligands having better drug-likeness properties, modifications to these ligands may result in better ligands than gefitinib.
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