Pharmacophore modeling studies on aryl thioxothiazolidinones as ADAMTS-5 (Aggrecanase-2) inhibitors

Isha Goyal; Vipin Kumar

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Pharmacophore modeling studies on aryl thioxothiazolidinones as ADAMTS-5 (Aggrecanase-2) inhibitors

机译：作为ADAMTS-5（Aggrecanase-2）抑制剂的芳基噻吩并恶唑烷酮类药物的药效学模拟研究

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Pharmacophore mapping studies were undertaken for a set of 36 aryl thioxothiazolidinones as a disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5) inhibitors. Four point pharmacophore with three hydrogen bond acceptors and one aromatic ring as pharmacophoric features was developed. Amongst them the pharmacophore hypothesis AAAR-1 yielded a statistically significant 3D-QSAR model with 0.841 as R2 value and was considered to be the best pharmacophore hypothesis. The developed pharmacophore model was externally validated by predicting the activity of test set molecules. The squared predictive correlation coefficient of 0.687 was observed between experimental and predicted activity values of test set molecules. The geometry and features of pharmacophore were expected to be useful for the design of selective ADAMTS-5 inhibitors.

机译：进行了药理学作图研究，研究了一组36种具有血小板反应蛋白基序5（ADAMTS-5）抑制剂的双整合素和金属蛋白酶的芳基硫代噻唑并恶唑烷酮。开发了具有三个氢键受体和一个芳香环作为药效学特征的四点药效基团。其中，药效基团假说AAAR-1产生了具有统计学意义的3D-QSAR模型，R2值为0.841，被认为是最好的药效基团假说。通过预测测试集分子的活性，外部验证了开发的药效团模型。在测试集分子的实验活性值和预测活性值之间观察到平方的预测相关系数为0.687。药效基团的几何形状和特征预期可用于设计选择性ADAMTS-5抑制剂。

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《Der Pharma Chemica: journal for medicinal chemistry, pharmaceutical chemistry and computational chemistry》 |2011年第2期|共12页
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Isha Goyal; Vipin Kumar;
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Pharmacophore modeling studies on aryl thioxothiazolidinones as ADAMTS-5 (Aggrecanase-2) inhibitors

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