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Sci. Pharm. 2014, 82(1), 71-86; doi:10.3797/scipharm.1310-05

QSAR and Molecular Docking Studies of Oxadiazole-Ligated Pyrrole Derivatives as Enoyl-ACP (CoA) Reductase Inhibitors

AISSMS College of Pharmacy, Near R.T.O, Kennedy Road, Pune-411001, India
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Received: 5 October 2013 / Accepted: 24 November 2013 / Published: 24 November 2013
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Abstract

A quantitative structure-activity relationship model was developed on a series of compounds containing oxadiazole-ligated pyrrole pharmacophore to identify key structural fragments required for anti-tubercular activity. Two-dimensional (2D) and three-dimensional (3D) QSAR studies were performed using multiple linear regression (MLR) analysis and k-nearest neighbour molecular field analysis (kNN-MFA), respectively. The developed QSAR models were found to be statistically significant with respect to training, cross-validation, and external validation. New chemical entities (NCEs) were designed based on the results of the 2D- and 3D-QSAR. NCEs were subjected to Lipinski’s screen to ensure the drug-like pharmacokinetic profile of the designed compounds in order to improve their bioavailability. Also, the binding ability of the NCEs with enoyl-ACP (CoA) reductase was assessed by docking.
Keywords: Antitubercular; Oxadiazole ligated pyrrole; Mycobacterium tuberculosis; Docking; Enoyl ACP co Reductase; 2D quantitative structure-activity relationship; 3D quantitative structure-activity relationship Antitubercular; Oxadiazole ligated pyrrole; Mycobacterium tuberculosis; Docking; Enoyl ACP co Reductase; 2D quantitative structure-activity relationship; 3D quantitative structure-activity relationship
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

ASGAONKAR, K.D.; MOTE, G.D.; CHITRE, T.S. QSAR and Molecular Docking Studies of Oxadiazole-Ligated Pyrrole Derivatives as Enoyl-ACP (CoA) Reductase Inhibitors. Sci. Pharm. 2014, 82, 71-86.

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