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首页> 外文期刊>The Canadian Journal of Neurological Sciences: le Journal Canadien des Sciences Neurologiques >Deducing the bioactive face of hydantoin anticonvulsant drugs using NMR spectroscopy.
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Deducing the bioactive face of hydantoin anticonvulsant drugs using NMR spectroscopy.

机译：使用NMR光谱推论乙内酰脲类抗惊厥药物的生物活性面。

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摘要

BACKGROUND: The general purpose of this study was to deduce the geometry of the bioactive face (pharmacophore) for the hydantoin class of anticonvulsants. METHODS: Six hydantoin analogs, selected as probes of hydantoin structure, were synthesized. Nuclear magnetic resonance spectroscopy and molecular modelling calculations were used to determine the geometric relationship between the aromatic group and the amide group in the hydantoin pharmacophore. RESULTS: In accord with both theoretical and experimental results, the biologically inactive hydantoin analogs containing a benzyl substituent existed in a folded conformation with the benzene flopped over the hydantoin ring. Conversely the biologically active hydantoins had a phenyl ring extended away from the hydantoin ring. CONCLUSIONS: The bioactive face for hydantoins consists of a N(H)-C(=O)-X-phenyl molecular fragment, where X is a carbon or nitrogen atom and where the distance between the centre of the amide bond and the centroid of the phenyl ring is 4.3 A.
机译：背景：本研究的一般目的是推论乙内酰脲类抗惊厥药的生物活性面（药效团）的几何形状。方法：合成六个乙内酰脲类似物作为乙内酰脲结构的探针。核磁共振波谱和分子模型计算用于确定乙内酰脲药效团中芳族基团与酰胺基团之间的几何关系。结果：与理论和实验结果一致，含有苄基取代基的无生物活性的乙内酰脲类似物以折叠构象存在，且苯被乙内酰脲环上翻转。相反，具有生物活性的乙内酰脲具有远离乙内酰脲环延伸的苯环。结论：乙内酰脲的生物活性面由一个N（H）-C（= O）-X-苯基分子片段组成，其中X是碳或氮原子，酰胺键中心与质心之间的距离苯环为4.3A。

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