Current Computer-Aided Drug Design

Subhash C. Basak
Departments of Chemistry, Biochemistry & Molecular Biology University of Minnesota Duluth
Duluth, MN 55811
USA

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

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

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.

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Article Details

VOLUME: 10
ISSUE: 3
Year: 2014
Page: [274 - 281]
Pages: 8
DOI: 10.2174/1573409910666141121100515
Price: $58