Molecular docking study: application to the epidermal growth factor receptor

With the development of computer tools over the past 20 years, molecular modeling and more precisely molecular docking (molecular docking) has very quickly entered the field of pharmaceutical research. Our work consists of studying the inhibition of the enzyme EGFR (1M17) involved in cancer disease with deferent inhibitors derived from quinazoline and quinoline by molecular docking. The values of ligands L_1 and L_2 are the best ligands for inhibit the activity of 1M17 since it forms a stable complex with this enzyme by better binding to the active site. The results obtained show that the ligands L1 and L2 give weak interactions with the active site residues EGFR (1M17) which stabilize the complexes formed of this ligands, which gives a better binding at the level of the active site, and an RMSD of L_1 [1,9563 Å] and of L_2 [ 1,2483 Å]. [1, 9563, 1.2483] Å . All the newly designed compounds passed the pharmacokinetic analysis ( ADME – TOX) (adsorption, distribution, metabolism, excretion, and other physicochemical test) passed the drug-likeness test, and they also adhered to the Lipinski rule of five All the newly designed compounds passed the pharmacokinetic analysis (adsorption, distribution, metabolism, excretion, and other physicochemical test) passed the drug-likeness test, and they also adhered to the Lipinski rule of five