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首页> 外文期刊>Journal of enzyme inhibition and medicinal chemistry. >3D-QSAR CoMFA studies on sulfonamide inhibitors of the Rv3588c β-carbonic anhydrase from Mycobacterium tuberculosis and design of not yet synthesized new molecules
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3D-QSAR CoMFA studies on sulfonamide inhibitors of the Rv3588c β-carbonic anhydrase from Mycobacterium tuberculosis and design of not yet synthesized new molecules

机译：3D-QSAR CoMFA研究结核分枝杆菌Rv3588cβ-碳酸酐酶的磺酰胺抑制剂和尚未合成的新分子的设计

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The human pathogen Mycobacterium tuberculosis contains three β-carbonic anhydrases (CAs, EC 4.2.1.1) in its genome. Inhibition of some of these CAs was shown to modulate the growth of M. tuberculosis. 3D-QSAR Comparative molecular field analyses (CoMFA) were carried out on inhibitors of the enzyme Rv3588c (also denominated mtCA 2). A series of sulfonamides known to inhibit mtCA 2, including some diazenylbenzenesulfonamides, was considered in our study. The predictive ability of the model was assessed using a test set of seven compounds. The best model has demonstrated a good fit having predictive r2 value of 0.93 and cross-validated coefficient q2 value as 0.88 in tripos CoMFA region. Our results indicate that the steric and electrostatic factors play a significant role in mtCA 2 inhibition for the investigated compounds. We proposed nine new not yet synthesized mtCA 2 inhibitors, all of them probably with significantly improved anti-Rv3588c inhibitory activity.
机译：人类病原体结核分枝杆菌在其基因组中包含三种β-碳酸酐酶（CAs，EC 4.2.1.1）。这些CA中的某些抑制作用可调节结核分枝杆菌的生长。对酶Rv3588c（也称为mtCA 2）的抑制剂进行了3D-QSAR比较分子场分析（CoMFA）。在我们的研究中考虑了一系列已知可抑制mtCA 2的磺酰胺，包括一些二氮烯基苯磺酰胺。使用七个化合物的测试集评估了模型的预测能力。最佳模型已证明是很好的拟合，在三重奏CoMFA区域中，预测的r 2 值为0.93，交叉验证系数q 2 值为0.88。我们的结果表明，对于所研究的化合物，空间和静电因子在mtCA 2抑制中起着重要作用。我们提出了九种新的尚未合成的mtCA 2抑制剂，它们都可能具有显着改善的抗Rv3588c抑制活性。

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