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Article

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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Author to whom correspondence should be addressed.
Sci. Pharm. 2014, 82(1), 71-86; https://doi.org/10.3797/scipharm.1310-05
Submission received: 5 October 2013 / Accepted: 24 November 2013 / Published: 24 November 2013

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

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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. https://doi.org/10.3797/scipharm.1310-05

AMA Style

ASGAONKAR KD, MOTE GD, CHITRE TS. QSAR and Molecular Docking Studies of Oxadiazole-Ligated Pyrrole Derivatives as Enoyl-ACP (CoA) Reductase Inhibitors. Scientia Pharmaceutica. 2014; 82(1):71-86. https://doi.org/10.3797/scipharm.1310-05

Chicago/Turabian Style

ASGAONKAR, Kalyani D., Ganesh D. MOTE, and Trupti S. CHITRE. 2014. "QSAR and Molecular Docking Studies of Oxadiazole-Ligated Pyrrole Derivatives as Enoyl-ACP (CoA) Reductase Inhibitors" Scientia Pharmaceutica 82, no. 1: 71-86. https://doi.org/10.3797/scipharm.1310-05

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