2-苯乙醇-α-环糊精包合物的分子模拟研究

Molecular simulation investigation ofα-cyclodextrin inclusion complex with 2-phenylethyl alcohol

用分子动力学的方法模拟了2-苯乙醇的α-环糊精包合物在真空中的动态结构和运动轨迹。通过对分子模拟结果的分析,揭示了2-苯乙醇的两种α-环糊精包合物的相对稳定性,并根据PM3量化计算的包合稳定能、包合作用的结果得出了2-苯乙醇的α-环糊精包合物的最稳定结构为A型,即2-苯乙醇的羟乙基在α-环糊精窄口处。最后利用紫外光谱的变化规律给予了实验验证。分子模拟的统计分析结果表明,苯乙醇与α-环糊精形成的A构型包合物不仅物理稳定性最好,而且化学稳定性也最佳。

The dynamic structures and movement trajectories of the theα-cyclodextrin inclusion complexes with 2-phenylethyl alcohol have been modeling by using the molecular dynamics simulation in vacuum.By means of the molecular simulation,we reveal the microstructure of the inclusion complex and its physicochemical stability.Then the microstructure of the inclusion complex and its physieochemical stability have been validated by UV spectrums and the inclusion stability energy（ΔEs）and inclusion interaction energy（ΔE1）of the twoα-cyclodextrin inclusion complexes.Finally,we get many significant conclusions：Firstly,inclusion interaction energy（ΔE1） characterizes the host-guest interaction better than inclusion stability energy（ΔEs）.Secondly the structure changing of the functional group on the guest molecular before bound and after can reveal its chemical stability in inclusion complex.Thirdly A-typeα-cyclodextrin inclusion complexes with 2-phenylethyl alcohol has a more reasonable inclusion structure than B-type does by analyzing and judging the MD results,inclusion stability energy（ΔEs）,inclusion interaction energy（AEx ）,the structure changing of the functional group as well as UV spectrums.