首页> 外文期刊>Journal of enzyme inhibition >A 3D QSAR study of monoamino oxidase-B inhibitors using the chemical function based pharmacophore generation approach.
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A 3D QSAR study of monoamino oxidase-B inhibitors using the chemical function based pharmacophore generation approach.

机译:使用基于化学功能的药效团产生方法对单氨基氧化酶-B抑制剂进行3D QSAR研究。

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摘要

A molecular modelling study was performed using the CATALYST software package on a dataset of 100 thiosemicarbazide and thiazole derivatives acting as MAO-B irreversible inhibitors in order to, (i) better elucidate the possible role of the ligand features which are significant for binding and (ii) generate chemical features based pharmacophore models which were subsequently used as 3D queries for database searching. Based on known MAO-B inhibitors, pharmacophore hypotheses were created in order to find similarities between the thiazoles and thiosemicarbazides and identify the key sub-structures most likely to be significant for high MAO-B inhibitory activity.
机译:使用CATALYST软件包对100种作为MAO-B不可逆抑制剂的硫代氨基脲和噻唑衍生物的数据集进行了分子建模研究,以便(i)更好地阐明对结合具有重要意义的配体特征的可能作用,以及( ii)生成基于化学特征的药效团模型,随后将其用作数据库搜索的3D查询。基于已知的MAO-B抑制剂,创建了药效团假说,以查找噻唑和硫代氨基脲之间的相似性,并确定最可能对高MAO-B抑制活性重要的关键亚结构。

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