3D-QSAR study of ring-substituted quinoline class of anti-tuberculosis agents

Nayyar, Amit, Malde, Alpeshkumar, Jain, Rahul and Coutinho, E. (2006) 3D-QSAR study of ring-substituted quinoline class of anti-tuberculosis agents. Bioorganic & Medicinal Chemistry, 14 3: 847-856. doi:10.1016/j.bmc.2005.09.018


Author Nayyar, Amit
Malde, Alpeshkumar
Jain, Rahul
Coutinho, E.
Title 3D-QSAR study of ring-substituted quinoline class of anti-tuberculosis agents
Journal name Bioorganic & Medicinal Chemistry   Check publisher's open access policy
ISSN 0968-0896
Publication date 2006-02-01
Sub-type Article (original research)
DOI 10.1016/j.bmc.2005.09.018
Volume 14
Issue 3
Start page 847
End page 856
Total pages 10
Place of publication Oxford
Publisher Pergamon/Elsevier
Language eng
Subject 030404 Cheminformatics and Quantitative Structure-Activity Relationships
030401 Biologically Active Molecules
Abstract A 3D-QSAR analysis of a new class of ring-substituted quinolines with anti-tuberculosis activity has been carried out by three methods—Comparative Molecular Field Analysis (CoMFA), CoMFA with inclusion of a hydropathy field (HINT), and Comparative Molecular Similarity Indices Analysis (CoMSIA). The conformation of the molecules was generated using a simulated annealing protocol and they were superimposed using features common to the set with database alignment (SYBYL) and field fit methods. Several statistically significant CoMFA, CoMFA with HINT, and CoMSIA models were generated. Prediction of the activity of a set of test molecules was the best for the CoMFA model generated with database alignment. Based upon the information contained in the CoMFA model, we have identified some novel features that can be incorporated into the quinoline framework to improve the activity.
Q-Index Code C1

Document type: Journal Article
Sub-type: Article (original research)
Collections: Excellence in Research Australia (ERA) - Collection
School of Chemistry and Molecular Biosciences
 
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