title: QSAR and Molecular Docking Studies of Oxadiazole-Ligated Pyrrole Derivatives as Enoyl-ACP (CoA) Reductase Inhibitors.
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.
authors.affiliation: AISSMS College of Pharmacy, Near R.T.O, Kennedy Road, Pune-411001, India.
authors.forename: Kalyani D
authors.initials: KD
authors.lastname: Asgaonkar
authors.affiliation: AISSMS College of Pharmacy, Near R.T.O, Kennedy Road, Pune-411001, India.
authors.forename: Ganesh D
authors.initials: GD
authors.lastname: Mote
authors.affiliation: AISSMS College of Pharmacy, Near R.T.O, Kennedy Road, Pune-411001, India.
authors.forename: Trupti S
authors.initials: TS
authors.lastname: Chitre
keywords: 2D quantitative structure-activity relationship; 3D quantitative structure-activity relationship; Antitubercular; Docking; Enoyl ACP co Reductase; Mycobacterium tuberculosis; Oxadiazole ligated pyrrole