Abstract

PREDICTION OF BINDING MODE OF NOVEL FAB INHIBITORS BY MOLECULAR DOCKING STUDY

M.V.V. Vara Prasada*, V.Veerannab, Radha HRa, Guruprasad Rc and S.S. Praveen Kumar Darsid

ABSTRACT

Molecular docking establishes the prediction of binding mode of small molecules in the desired protein. In this study, the novel scaffolds of quinoline derivatives as FAB inhibitors were predicted using Autodock Vina. Beta-ketoacyl-acp synthase II is the target protein used in the study. The protein is promising target because it is involved in fatty acid biosynthesis (FAB) in many bacteria. The Autodock Vina result showed that out of four ligands, A1 has highest binding energy (-12.0 Kcal/mol) whereas A4 has showed binding energy of -11.9 Kcal/mol. The binding mode of both ligands is differential in that A4 formed two hydrogen bonds with CYS112 and ASN274 in the active site of the protein. A4 can be treated as lead molecule for further study.

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