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Abstract
Thiazolidine-4-carboxylic acid derivatives were recognized recently for their potent antitubercular activity. A total of sixty four thiazolidine derivatives published in the recent times were collected and 3D QSAR models were developed, using CoMFA and COMSIA with high predictability. Later, we selected three new molecules, recently synthesized in our lab and evaluated them using the developed QSAR models. The in vitro antitubercular activity (MIC) obtained for these new molecules is in agreement with the predicted values (pMIC).
Keywords: COMFA, COMSIA, 3D QSAR, electrostatic, steric, thiazolidine, tuberculosis.
Current Computer-Aided Drug Design
Title:3D QSAR Analysis of 2-(Substituted Aryl)-Thiazolidine-4-Carboxamides as Potent Antitubercular Agents
Volume: 10 Issue: 3
Author(s): Kurre Purna Nagasree, Muthyala Murali Krishna Kumar, Yejella Rajendra Prasad, Dharmarajan Sriram and Perumal Yogeeswari
Affiliation:
Keywords: COMFA, COMSIA, 3D QSAR, electrostatic, steric, thiazolidine, tuberculosis.
Abstract: Thiazolidine-4-carboxylic acid derivatives were recognized recently for their potent antitubercular activity. A total of sixty four thiazolidine derivatives published in the recent times were collected and 3D QSAR models were developed, using CoMFA and COMSIA with high predictability. Later, we selected three new molecules, recently synthesized in our lab and evaluated them using the developed QSAR models. The in vitro antitubercular activity (MIC) obtained for these new molecules is in agreement with the predicted values (pMIC).
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Nagasree Kurre Purna, Kumar Muthyala Murali Krishna, Prasad Yejella Rajendra, Sriram Dharmarajan and Yogeeswari Perumal, 3D QSAR Analysis of 2-(Substituted Aryl)-Thiazolidine-4-Carboxamides as Potent Antitubercular Agents, Current Computer-Aided Drug Design 2014; 10 (3) . https://dx.doi.org/10.2174/1573409910666141121100515
DOI https://dx.doi.org/10.2174/1573409910666141121100515 |
Print ISSN 1573-4099 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6697 |
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