Docking Studies on Some Synthesized 5H-Chromeno[4,3-b]Pyridin-5-One Derivatives for Breast Cancer

Abstract

A new series of chromeno[4,3-b]pyridine derivatives has been designed, synthesized via reaction of 4-amino-2-oxo-2H-chromene-3-carboxaldehyde (1) with activated methylene compounds as (3-acetyl-2H-chromen-2-one, 1-(10H-phenothiazin-2-yl)ethan-1-one 2-(1H-benzo[d]imidazol-2-yl)acetonitrile, quincilidin-3-one hydrochloride, 2-oxo-3-phenylpropanoic acid, thiazolidine-2,4-dione, 1,2-iminothiazolidin-4-one, 1,3-diphenylimidazolidine-2,4-dione,2-methyl-2-phenyl-1,3-oxothiazolan-5-one).These compounds were screened for computational ADME and Lipinski's analysis followed by molecular docking and binding energy. The anticancer activities of the synthesized compounds were studied in breast (MCF-7). The molecular docking studies were found the oxolone moiety is a required common feature for good interaction and we found that compounds 2a, 2b, and 3 showed the highest activity toward breast cancer cell line. The structures of the new synthesized compounds were confirmed by 1H-NMR, 13C-NMR, IR, and MS spectroscopic methods.