Abstract

MOLECULAR DOCKING STUDIES OF 6-FLUORO-8-HYDROXY-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID DERIVATIVES AS ANTIBACTERIAL AGENTS

M.V.V.Vara Prasad*, Radha HR, V. Veeranna, Guruprasad R and S. S. Praveen Kumar Darsi

ABSTRACT

Structure based drug design is one of the key approach for a rational drug design. In the present work, a molecular docking study was implemented to decipher the binding interaction pattern of novel derivatives of 1-cyclopropyl-6,7-difluoro-8methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid against beta-ketoacyl-acp synthase II using Autodock Vina. Beta-ketoacyl-acp synthase II is one of the important target for pathogenic and drug resistant bacteria because it is involved in fatty acid biosynthesis (FAB) in these prokaryotes. The Autodock Vina result showed that out of five derivatives, P5have showed best binding energy (-15.3 Kcal/mol) and it interacted with residues CYS112, ILE156, MET207, VAL212 and ALA246 in the active site of the protein. The lead molecule can be considered for further study.

Keywords: Molecular docking, Quinoline carboxylic acid, beta-ketoacyl-acp synthase II, Autodock Vina, FAB.