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2-(取代芳基)-噻唑烷-4-羧酰胺作为强效抗结核药物的3D定量构效关系分析

3D QSAR analysis of 2-(substituted aryl)-thiazolidine-4-carboxamides as potent antitubercular agents.

作者信息

Nagasree Kurre Purna, Kumar Muthyala Murali Krishna, Prasad Yejella Rajendra, Sriram Dharmarajan, Yogeeswari Perumal

出版信息

Curr Comput Aided Drug Des. 2014;10(3):274-81. doi: 10.2174/1573409910666141121100515.

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).

摘要

噻唑烷-4-羧酸衍生物最近因其强大的抗结核活性而受到关注。收集了近期发表的总共64种噻唑烷衍生物,并使用具有高预测性的CoMFA和COMSIA开发了3D QSAR模型。后来,我们选择了三个最近在我们实验室合成的新分子,并使用开发的QSAR模型对它们进行了评估。这些新分子的体外抗结核活性(MIC)与预测值(pMIC)一致。

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