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葫芦脲因其特殊的结构特征,在主客体化学以及药物缓释等方面都具有潜在的价值。本文利用分子动力学模拟和Gaussian量子化学计算研究了肌酐的葫芦脲[n](n=5,6,7)的包合物在常温下的动态结构稳定性和热力学稳定性。在真空条件下,通过分子动力学模拟包合物在常温时的动态结构和运动轨迹,揭示了包合物的相对稳定性,并根据包合物的氢键及质心运动分析结果可知,肌酐-葫芦脲[7]包合物是稳定包合物。肌酐-葫芦脲[7]经热力学分析的吉布斯自由能变为负值,说明肌酐-葫芦脲[7]包合物的热力学也较稳定,这与分子动力学分析的结果一致。该结果表明,葫芦脲[7]对肌酐具有特异性亲和作用,理论上,可以利用葫芦脲[7]的这种特异性亲和作用清除尿毒症病人血液中过量的肌酐。
Cucurbituril because of its special structural features, in the host guest chemistry and drug release has a potential value. In this paper, the dynamic structural stability and thermodynamic stability of the inclusion complex of creatinine cucurbituril [n] (n = 5,6,7) at room temperature were studied by molecular dynamics simulations and Gaussian quantum chemistry calculations. Under vacuum condition, the dynamic structure and movement trajectory of inclusion complex at room temperature were simulated by molecular dynamics. The relative stability of the inclusion complex was revealed. According to the results of hydrogen bonding and centroid analysis of inclusion complex, Cucurbit [7] clathrate is a stable inclusion compound. The Gibbs free energy of the creatinine-cucurbituril [7] thermodynamic analysis turned negative, indicating that the thermodynamics of the creatinine-cucurbituril inclusion complex [7] are also more stable, consistent with the results of molecular dynamics analysis. The results show that cucurbituril [7] has a specific affinity for creatinine, and in theory, this specific affinity of cucurbituril [7] can be used to clear excess creatinine in the blood of uremic patients.