中文摘要：

利用分子动力学模拟和色谱分析的方法研究了葛根素、大豆甙和大豆苷元在β-环糊精配基键合聚甲基丙烯酸缩水甘油酯整体柱上的分离识别机理。分子模拟结果显示,β-环糊精与客体分子的结合能越大,β-环糊精与客体小分子的结合作用越大,形成的包合物相对越稳定,则在色谱分离中客体分子在固定相上的保留因子越大,在洗脱顺序中表现为后洗脱出来。通过模拟计算β-环糊精与客体分子的结合能和氢键作用的大小,可以成功地预测客体小分子在β-环糊精配基整体柱上的保留行为和洗脱顺序。利用质量作用模型,通过改变色谱流动相中添加剂的浓度,证明了葛根素、大豆甙和大豆苷元在β-环糊精配基整体柱上的保留符合氢键和疏水作用共存的混合作用模式。

英文摘要：

Molecular dynamics modeling coupled with chromatographic evaluation has been used to study the separation and recognition mechanisms of puerarin,daidzin and daidzein on a β-cyclodextrin-functionalized monolith.The results of molecular modeling demonstrate that larger interaction energies result in stronger interactions and a more stable inclusion complex,and consequently longer retention times on the monolith.By simulating and analyzing the interaction energy and hydrogen bonds between β-cyclodextrin and guest molecules,the retention properties and elution order of guest molecules on the β-cyclodextrin-functionalized monolith can be well predicted.The adsorption behavior of puerarin on the β-cyclodextrin-functionalized monolith has been investigated using a variety of solvent systems and shown to be based on a mixed-mode of hydrogen bonding and hydrophobic interactions.