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首页> 外文期刊>Drug design and discovery >Three-dimensional quantitative structure-activity relationships (3D-QSAR) of antidiabetic thiazolidinediones.
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Three-dimensional quantitative structure-activity relationships (3D-QSAR) of antidiabetic thiazolidinediones.

机译：抗糖尿病噻唑烷二酮的三维定量构效关系（3D-QSAR）。

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Thiazolidine-2,4-diones (TZDs) are novel insulin resistance releasing compounds that serve as orally active antidiabetic agents. Many TZDs have been synthesized and evaluated by in vivo screening for over 20 years. Recently, TZDs have been found to be selective agonists of peroxisome proliferator-activated receptor-y (PPAR-gamm), which is believed to work in the regulation of insulin resistance. This paper reports our efforts for the pharmacophore modeling study through 3D (three-dimensional) structure-activity relationship of TZDs to gain an insight into their molecular mechanism as well as the relation between antihyperglycemic and PPAR-gamma agonistic activities. The modeling study was carried out by conformational analysis along with the Apex-3D QSAR method to identify molecular features common to a series of 7 selected TZDs. Although the number of compounds included in the study was rather low, the variations in the activities were nicely elucidated with 3D-site specific physiochemical parameters significantly.
机译：噻唑烷-2,4-二酮（TZD）是新型的胰岛素抵抗释放化合物，可作为口服抗糖尿病药。 20多年来，已经合成了许多TZD，并通过体内筛选对其进行了评估。最近，已经发现TZD是过氧化物酶体增殖物激活的受体-γ（PPAR-gamm）的选择性激动剂，据信它可用于调节胰岛素抵抗。本文通过TZD的3D（三维）结构-活性关系报告了我们为药效团建模研究所做的努力，以深入了解其分子机制以及降血糖和PPAR-γ激动活性之间的关系。通过构象分析以及Apex-3D QSAR方法进行了建模研究，以鉴定出一系列7种所选TZD共有的分子特征。尽管研究中包括的化合物数量很少，但是通过3D位置的特定理化参数可以很好地阐明活性的变化。

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