2-Acetyl quinoline analogues: Synthesis, ADME analysis and molecular docking studies

Abstract

An efficient avenue has been developed towards the synthesis of 2-acetylquinolines from 2-aminoaryl ketones and butan-1,2-dione using Cu(OTf)2 as a mild catalyst through Friedländer synthesis the excellent yields. The synthesized 2-acetyl-4-phenylquinoline analogues have been optimized using at B3LYP/6-31G(d) level of theory in water to calculate the contour plot of frontier molecular orbital (FMO) and molecular electrostatic potential (MEP) map. Subsequently, the biological activity of 2-acetylquinolines has been analyzed using molecular docking and ADME properties. Finally, it has been found that 3g and 3f are the best candidates for this inhibiting of EGFR.