Next Article in Journal
Isolation and Evaluation of the Enantiospecific Antitubercular Activity of a Novel Triazole Compound
Previous Article in Journal
Prediction of Pharmacokinetic Parameters Using a Genetic Algorithm Combined with an Artificial Neural Network for a Series of Alkaloid Drugs
 
 
Search for Articles:
Title / Keyword
Author / Affiliation / Email
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
 
Journals
Sci. Pharm.
Volume 82
Issue 1
10.3797/scipharm.1310-05
scipharm-logo
Submit to this Journal Review for this Journal Propose a Special Issue
► Article Menu

Article Menu

share Share announcement Help format_quote Cite question_answer Discuss in SciProfiles thumb_up
...
Endorse textsms
...
Comment
Scientia Pharmaceutica is published by MDPI from Volume 84 Issue 3 (2016). Previous articles were published by another publisher in Open Access under a CC-BY (or CC-BY-NC-ND) licence, and they are hosted by MDPI on mdpi.com as a courtesy and upon agreement with Austrian Pharmaceutical Society (Österreichische Pharmazeutische Gesellschaft, ÖPhG).
first_page
settings
Order Article Reprints
Font Type:
Arial Georgia Verdana
Font Size:
Aa Aa Aa
Line Spacing:
Column Width:
Background:
Article

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

by
Kalyani D. ASGAONKAR
*,
Ganesh D. MOTE
and
Trupti S. CHITRE
AISSMS College of Pharmacy, Near R.T.O, Kennedy Road, Pune-411001, India
*
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
Versions Notes

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

Share and Cite

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

APA Style

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

Article Metrics

Back to TopTop