血液透析过程中用瓜环去除尿素的可行性研究  

Feasibility study on the usage of cucurbit[n]urils(n=5,6,7) to remove urea in the blood during hemodialysis

作　　者：郭柏松 李代禧[2] 张燕[2] 翟振[2] 刘宝林[2] 刘立[2] 余华星[2] 

机构地区：[1]上海东富龙科技股份有限公司冻干工艺研究室,上海201108 [2]上海理工大学食品科学与工程研究所,上海200093

出　　处：《计算机与应用化学》2014年第4期385-387,共3页Computers and Applied Chemistry

基　　金：国家自然科学基金(51076108);上海市联盟计划项目;上海市国际合作项目(12430702000);闵行区科委项目

摘　　要：瓜环因其特殊的空腔结构特征,可以包合其它的小分子,在主客体化学以及药物缓释等方面具有潜在的价值。本文旨在探索瓜环这种结构性质应用在血液透析过程中的可行性。首先利用分子力学方法初步判断和筛选出0 K下稳定的尿素-瓜环包合物;然后,进一步用分子动力学模拟研究这些包合物在常温(300 K)下的包合稳定性:最后,对常温下稳定的尿素-瓜环包合物再用Gaussian量子化学计算研究它们在常温下的动态结构稳定性和热力学稳定性。瓜环[5]与尿素分子具有较大的空间位阻,能形成较多的氢键,但是形成的包合物不够稳定;相反,瓜环[6]与尿素分子具有较小的空间位阻,形成的氢键较少,但是能自发形成的较为稳定包合物。可见对于尿毒症患者血液中过量尿素的清除,瓜环[6]可能是最好的吸附剂。可见,用瓜环[5]和瓜环[6]共同作用来清除尿毒症患者血液中过量的尿素是可行的。Cucurbit[n]uril （n=5, 6, 7） have potential application on host-guest chemistry and the slow-release of medicines because of their special cave structure and affinity with small organic molecules. In current research, in order to make sure whether the cucurbit[n]urils （n=5, 6, 7） as a kind of adsorbent can be used to remove excessive urea in the uremic patients＇ blood, molecular dynamics simulation and Gaussian quantum chemical calculation were used to investigate the dynamic structural and thermodynamic stability of cucurbit[n]urils （n=5, 6, 7） with urea at room temperature. The simulation results revealed that the dynamic structures of urea-cucurbit[5]uril and urea-cucurbit[6]uril inclusions are stable. But the inclusive structure of urea-cucurbit[5]uril is metastable structure on thermodynamics. And the inclusive structure of urea-cucurbit[6]uril is real stable on thermodynamics. The simulation results suggested that cucurbit[5]urils and cucurbit[6]urils could be used to remove excessive urea in the uremic patients＇ blood because of the specific affinity with urea.

关 键 词：瓜环 尿毒症 透析 分子模拟 包合稳定性 

分 类 号：O6-39[理学—化学]