3D-QSAR and molecular docking studies of 1,3,4-oxadiazoles containing substituted phenoxy fragment as inhibitors of enoyl-acyl carrier protein reductase from Escherichia coli


The antibacterial target, enoyl-acyl carrier protein (ACP) reductase, is a homotetrameric enzyme that catalyzes the last reductive step of fatty acid biosynthesis. In the present paper, Surflex docking and 3D-QSAR studies viz., CoMFA and topomer CoMFA have been carried out on a series (53 compounds) of enoyl ACP reductase inhibitors. An alignment rule for… (More)
DOI: 10.1007/s00044-014-1013-1

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