真空条件下扑热息痛的α-环糊精包合物的分子动力学模拟

Molecular dynamics simulation of dynamic structure of the inclusion formed by α-cyclodextrin and acetaminophen in vacuum

真空状态下,扑热息痛药物分子(客体)和α-环糊精(主体)形成的包合物,在一定时间内动态微观结构分子动力学模拟的研究结果表明:扑热息痛分子可以通过两端亲水,中间疏水的三重作用,与α-环糊精形成稳定包合形式,由于空穴狭小,致扑热息痛分子的运动大受限制;计算结果表明:扑热息痛和α-环糊精包合后势能明显下降,原因为两者之间的范德华相互作用和氢键作用。本文还给出了主客体包合物的时间平均构象。最后,分子动力学模拟结果,通过UV光谱和理论UV光谱实验的对比得到了验证。

The results of molecular dynamics simulation of the dynamic structure of the title complex-incluslon in vacuum in particular time period were reported. It demonstrated that the movement of the acetaminophen （AAP） in the host cavity had a few of freedom and was limited by electrostatic （H-bond） and Van der Waals interaction. Greater changes of some structure and properties of the host and the guest between free and bond states had been observed, especially the changes of guest APP structure. Those prove that the AAP becomes obviously steadier than the free one. And the potential energy of the complex-inclusion has a great fall after formation. At same time, a time-averaged configuration of host and guest was gained by computation. Finally, the validity of the molecular dynamics simulation was well proved by the consistency of the UV spectrums from experiment and computation.