Design, synthesis, in vitro antiproliferative effect and in situ molecular docking studies of a series of new benzoquinoline derivatives

Quinoline derivatives have been reported to possess multi-therapeutic potential owing the manifestations of different pharmacological effects. The current research work describes about design and synthesis a series novel benzoquinoline analogues with an objective evaluate their antiproliferative structure–activity relationship against colon, breast hepatocellular cancers. Upon synthesis, all derivatives’ chemical structures were elucidated through FTIR, 1 HNMR 13 CNMR spectroscopic analysis. All investigated for in vitro anti-proliferative property three cancer cell lines (viz., colon carcinoma HT29, Caucasian adenocarcinoma MCF7, HepG2) normal non-transformed human foreskin fibroblast Hs27 line. demonstrated varied degrees strong anticancer effect 2-Amino-4-(4-nitrophenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile ( CNMP, 2) exhibited most potent viz. LC 50 21.23 μM breast, 8.24 26.15 hepatocellular, respectively. Molecular docking studies target crystal proteins (1HK7, 3EQM, 3IG7 4FM9) revealed significant binding affinities via hydrophobic H-bonding interactions compounds conformity wet lab results. CNMP showed highest energy −7.55 −6.9 (both MCF7 kcal/mol. Based on results obtained from dry experiments, it can be proposed that might prove lead structure more candidates.