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3D-QSAR studies and shape based virtual screening for identification of novel hits to inhibit MbtA in Mycobacterium tuberculosis

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Title 3D-QSAR studies and shape based virtual screening for identification of novel hits to inhibit MbtA in Mycobacterium tuberculosis
 
Creator Magantia,, Lakshmi
Ghoshal, Nanda
 
Subject Structural Biology & Bioinformatics
 
Description Mycobacterium tuberculosis, the pathogen responsible for tuberculosis, uses various strategies to survive in a variety of
host lesions. The re-emergence of multi-drug-resistant strains of M. tuberculosis underlines the necessity to discover new
molecules. Inhibitors of aryl acid adenylating enzyme, MbtA, involved in siderophore biosynthesis in M. tuberculosis,
are being explored as potential anti tubercular agents. In this study, we have used 3D-QSAR models and shape based
virtual screening to identify novel MbtA inhibitors. 3D-QSAR studies were carried out on nucleoside bisubstrate derivatives.
Both Comparative Molecular Field Analysis (r2 = .944 and r2
pred = .938) and Comparative Molecular Similarity
Indices Analysis (r2 = .892 and r2
pred = .842) models, developed using Gasteiger charges with all fields, predicted
efficiently. A total of 13 hits were identified as novel prospective inhibitors for MbtA by utilizing an insilico workflow.
Out of 13 hits, five top ranked hits were used for further molecular dynamics studies to gain more insights about the
stability of the complexes.
 
Date 2015
 
Type Article
PeerReviewed
 
Format application/pdf
 
Identifier http://www.eprints.iicb.res.in/2226/1/JOURNAL_OF_BIOMOLECULAR_STRUCTURE_%26_DYNAMICS__V.33_(_2_)_344%2D364;2015[73].pdf
Magantia,, Lakshmi and Ghoshal, Nanda (2015) 3D-QSAR studies and shape based virtual screening for identification of novel hits to inhibit MbtA in Mycobacterium tuberculosis. Journal of Biomolecular Structure and Dynamics, 33 (2). pp. 344-364.
 
Relation http://dx.doi.org/10.1080/07391102.2013.872052
http://www.eprints.iicb.res.in/2226/