3D-QSAR studies and shape based virtual screening for identification of novel hits to inhibit MbtA in Mycobacterium tuberculosis
IR@IICB: CSIR-Indian Institute of Chemical Biology, Kolkata
View Archive Info| Field | Value | |
| Title |
3D-QSAR studies and shape based virtual screening for identification of novel hits to inhibit MbtA in Mycobacterium tuberculosis
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| Creator |
Magantia,, Lakshmi
Ghoshal, Nanda |
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| Subject |
Structural Biology & Bioinformatics
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| 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.
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| Date |
2015
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| Type |
Article
PeerReviewed |
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| Format |
application/pdf
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| 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. |
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| Relation |
http://dx.doi.org/10.1080/07391102.2013.872052
http://www.eprints.iicb.res.in/2226/ |
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