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Current Computer-Aided Drug Design

Author(s): Kurre Purna Nagasree, Muthyala Murali Krishna Kumar, Yejella Rajendra Prasad, Dharmarajan Sriram and Perumal Yogeeswari

DOI: 10.2174/1573409910666141121100515

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3D QSAR Analysis of 2-(Substituted Aryl)-Thiazolidine-4-Carboxamides as Potent Antitubercular Agents

Page: [274 - 281] Pages: 8

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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.