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首页> 外文期刊>International Journal of Molecular Sciences >Three-Dimensional Common-Feature Hypotheses for Octopamine Agonist 1-Arylimidazolidine-2-Thiones
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Three-Dimensional Common-Feature Hypotheses for Octopamine Agonist 1-Arylimidazolidine-2-Thiones

机译：八甲胺激动剂1-Arylimidazolidine-2-Thiones的三维共有特征假设

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Three-dimensional pharmacophore hypotheses were built from a set of 10 octopamine (OA) agonist 1-arylimidazole-2(3H)-thiones (AIHTs) and 1-arylimidazolidine-2-thiones (AITs).  Among the ten common-featured models generated by program Catalyst/HipHop, a hypothesis including a hydrophobic aromatic (HpAr), three hydrophobic aliphatic (HpAl) and a hydrogen-bond acceptor lipid (HBAl) features was considered to be important in evaluating the OA-agonist activity.  Active OA agonist 2,6-Et2 AIT mapped well onto all the HpAr, HpAl and HBAl features of the hypothesis. On the other hand, inactive compound 2,6-Et2 AIHT was shown to be difficult to achieve the energetically favorable conformation which is found in the active molecules in order to fit the 3D common-feature pharmacophore models. The present studies on OA agonists demonstrate that an HpAr, three HpAls and an HBAl sites located on the molecule seem to be essential for OA-agonist activity.
机译：三维药效基团假说是根据一组10种章鱼胺（OA）激动剂1-芳基咪唑-2（3H）-硫酮（AIHT）和1-芳基咪唑烷-2-硫酮（AIT）建立的。在程序Catalyst / HipHop生成的十个常用模型中，包括疏水性芳香族（HpAr），三个疏水性脂肪族（HpAl）和氢键受体脂质（HBAl）特征的假设被认为对评估OA很重要-激动剂活动。主动OA激动剂2,6-Et 2 AIT很好地映射到了该假设的所有HpAr，HpA1和HBA1特征。另一方面，非活性化合物2,6-Et 2 AIHT被证明难以实现在能量分子中发现的能量上有利的构象，从而适合3D共特征药效团模型。目前对OA激动剂的研究表明，位于该分子上的HpAr，三个HpAls和HBAl位点似乎是OA激动剂活性所必需的。

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