摘要
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。
Cucurbits have potential values on host-vip chemistry and the release of medicine because of their special structural properties. In current research, molecular dynamics simulation and Gaussian quantum chemical calculation were used to investigate the dynamic structure and thermodynamic stability of cucurbits [n]（n=5, 6, 7） with creatinine at room temperature. The simulation results revealed the inclusion＇s relative stability by analyzing their dynamic structure and trajectories in vacuum. The analysis on H-bond and center of mass trajectories proved creatinine-cucurbit[7] was stable. Thermodynamics properties derived from quantum chemical calculation also explained that creatinine-cucurbit[7] inclusion was thermodynamic stable. These results were consistent with those of molecular dynamics simulation. The experiment suggested that eucurbits[7] could be used to remove excessive ereatinine in the uremic patients＇ blood because of the specific atYmity with creatinine.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2012年第11期1317-1320,共4页
Computers and Applied Chemistry
基金
国家自然科学基金(51076108)
上海市重点学科项目(T0503和P0502)
上海市自然科学基金(12ZR1420400)
上海市联盟计划项目
上海市国际合作项目(12430702000)
关键词
葫芦脲
肌酐
稳定性
分子动力学
热力学
cucurbit, creatinine, inclusion stability, molecular dynamics, thermodynamics
