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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。
Gua ring because of its special cavity structure characteristics, can be included other small molecules, in the host guest chemistry and drug release has potential value. The purpose of this article is to explore the feasibility of applying this structural aspect of melon ring to hemodialysis. First, the molecular dynamics method was used to determine and screen out the stable urea-guaiac complex at 0 K. Then, the inclusion stability of the inclusion complex at room temperature (300 K) was further studied by molecular dynamics simulations. Finally, , The stability of the urea-melon clathrate at room temperature and then Gaussian quantum chemistry calculations of their dynamic structure at room temperature stability and thermodynamic stability. Cucurbit [5] and urea molecules have a larger steric hindrance, which can form more hydrogen bonds, but the formation of clathrate is not stable enough; on the contrary, melon ring [6] and urea molecules have less steric hindrance , Formed less hydrogen bonds, but can form spontaneously more stable inclusion complex. Visible uremic patients with excessive clearance of urea in the blood, cucurbit [6] may be the best adsorbent. Can be seen with melon ring [5] and melon ring [6] to remove excess urea in the blood of uremic patients is feasible.