Aparna, V. ; Jeevan, J. ; Ravi, M. ; Desiraju, G. R. ; Gopalakrishnan, B. (2006) 3D-QSAR studies on antitubercular thymidine monophosphate kinase inhibitors based on different alignment methods Bioorganic & Medicinal Chemistry Letters, 16 (4). pp. 1014-1020. ISSN 0960-894X
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Official URL: http://linkinghub.elsevier.com/retrieve/pii/S09608...
Related URL: http://dx.doi.org/10.1016/j.bmcl.2005.10.086
Abstract
Three dimensional quantitative structure-activity relationship (3D-QSAR) studies were carried out on deoxythymidine monophosphate (dTMP) derivatives inhibiting thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis. Molecular field analysis (MFA) models with three different alignment techniques, namely, least squares, pharmacophore based and receptor based methods were developed. Receptor based MFA model showed better results when compared with least squares and pharmacophore based models. The results help us to understand the nature of substituents required for activity and thereby provide guidelines to design novel and potent inhibitors as antitubercular agents.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| Keywords: | Thymidine Monophosphate Kinase; 3D-QSAR; Alignment; Antitubercular Agents |
| ID Code: | 10912 |
| Deposited On: | 09 Nov 2010 04:32 |
| Last Modified: | 30 May 2011 05:01 |
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