Molecular Docking and Biological Evaluation of Functionalized benzo[h]quinolines as Colon Cancer Agents

Abstract

Abstract. As a part of our drug discovery program, we have synthesized various 2-amino-benzo[h]quinoline-6-carbonitrile derivatives and analyzed them on human colon cancer cells in the form of percentage inhibition at different concentration gradient and time of incubation. Anticancer activity of these derivatives against the human HCT116 cancer cells using in vitro employing standard MTT assay. Compounds 3a-3e showed significant anti-cancer activity especially compound 3b and 3d exhibit the good inhibitory activity on HCT116 cells. Additionally, docking study was performed on colon cancer target cyclindependent kinase-2 to understand the cytotoxic mechanism of action of active compounds.

Goniolanceolatins A–H, Cytotoxic Bis-styryllactones from Goniothalamus lanceolatus

“…Libdock (Discovery Studio, Version 4.0) with default settings was employed to identify the binding modes of compounds 2 and 4 responsible for their activity. The protein used for the docking study was Epidermal Growth Factor Receptor (EGFR) tyrosine kinase domain with 4-anilinoquinazoline inhibitor erlotinib (PDB ID: 1M17) and Cyclin Dependent Kinase 2 (CDK-2) (PDB ID: 2R3J), , obtained from the protein data bank Web site (). The protein was optimized by removing the ligand and water molecules before being minimized and used for docking purposes.…”

New arylated benzo[h]quinolines induce anti-cancer activity by oxidative stress-mediated DNA damage

“…amino-2-oxo-2 H -pyran-3-carbonitriles 1 was obtained by amination25 of 6-aryl-4-methylthio-2-oxo-2 H -pyran-3-carbonitriles by various secondary amines in refluxing ethanol (Fig. 1)262728. Synthesis of highly functionalized benzo[ h ]quinolines was carried out by stirring an equimolar mixture of 6-aryl-4- sec.…”