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Molecular Modeling Study of Some β-Ketoacyl-acyl Carrier Protein Synthase III Inhibitors as Antibacterial Agents Deepak Kumawat*, Raksha Goswami, Saurabh Pathak, Gupta Durgesh Kumari, Kumar Dwivedi Sunil, Chaturvedi S.C. Oriental College of Pharmacy and Research, Indore (M.P.) 453555, Sri Aurobindo Institute of Pharmacy *Corresponding Author E-mail: deepakkumawat.pch@gmail.com
Online published on 3 January, 2020. Abstract Fatty acid biosynthesis (FAB) is an essential metabolic process for prokaryotic organisms and is required for cell viability and growth. β-Ketoacyl-acyl carrier protein (ACP) synthase III also known as FabH or KAS-III plays an essential and regulatory role in bacterial FAB. β-ketoacyl-acyl carrier protein synthase III (FabH) is an emerging target for the development of novel antibacterial agent. FabH enzyme is the key to discovering inhibitors with broad-spectrum antibacterial activity. The discovery of FabH inhibitors is now of special interest in the treatment of bacterial infection. These FabH inhibitors demonstrated significant antibacterial activity and as such have the potential to be novel and potent antibacterial agents. Pharmacophore modeling and CoMFA analysis was done to identify the pharmacophoric features and CoMFA contour maps required for FabH inhibitory activity. The result obtained from pharmacophore modeling of of benzoylaminobenzoic acid derivatives indicated the necessity of hydrogen bond acceptor at the first position of benzoic acid ring and hydrophobic group at 3-position of the benzene ring. The CoMFA contour maps of benzoylaminobenzoic acid derivatives showed that the green contour around the benzene ring attached to phenoxy benzene ring indicated that bulky substituent at the R1 may increase activity like phenyl etc. and green contour around the amino benzoic acid part of the scaffold resulted enhance the antibacterial activity. Top Keywords FabH, KAS III, ACP, CoMFA, Benzoylaminobenzoic acid derivatives. Top | |
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