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近年来,随着超分子化学的迅猛发展,环糊精、葫芦脲等物质在药学方面的应用日趋受到关注。色谱技术的发展,也使得药物分子的分离纯化技术有了很大提升。本文利用分子动力学模拟和Gaussian量子化学计算,分析硫普罗宁对映体的葫芦脲[n](n=7,8)包合物在常温下的动态结构稳定性和热力学稳定性,以期研究葫芦脲在亲和色谱分离时作为固定相的可能性。在真空条件下,通过分析包合物在常温时的动态结构、包合物的氢键作用和热力学分析结果可知,葫芦脲[月](n=7,8)可以包合硫普罗宁对映体,2个硫普罗宁对映体-葫芦脲[7]包合物的稳定性高于2个硫普罗宁对映体-葫芦脲[8]包合物。因此,葫芦脲[7]可以用于亲和富集2个硫普罗宁对映体,但不能有效地拆分硫普罗宁对映体;而葫芦脲[8]对2个硫普罗宁对映体包合作用尽管稍小,但差异性非常明显,故葫芦脲[8]有望作为1个有效的亲和色谱手性剂使用,用于拆分硫普罗宁对映体。
In recent years, with the rapid development of supramolecular chemistry, the applications of cyclodextrins and cucurbiturils have drawn more and more attention in pharmacy. The development of chromatography technology, but also makes the separation and purification of drug molecules has greatly improved technology. In this paper, the dynamic structural stability and thermodynamic stability of cucurbit [n] (n = 7,8) enantiomer of tiopronin at room temperature were studied by molecular dynamics simulation and Gaussian quantum chemistry calculation. Cucurbituril as a stationary phase when separated by affinity chromatography. Under vacuum conditions, by analyzing the dynamic structure of the inclusion complex at room temperature, the hydrogen bonding effect of the inclusion complex and the thermodynamic analysis results, the cucurbituril (n = 7, 8) The enantiomers of two tiopronin - cucurbit [7] clathrates were more stable than the two enantiopure enantiomers - cucurbit [8] clathrate. Therefore, cucurbituril [7] can be used to affinity enrich enantiomers of two tiopronin, but can not effectively separate the enantiomers of tiopronin. Cucurbituril [8] Despite the lesser size, the differences are obvious, so cucurbituril [8] is expected to be used as a potent affinity chromatography chiral agent for the resolution of the enantiomers of tiopronin.