毛细管区带电泳分离山酮类化合物的结构电泳迁移定量关系研究

Quantitative Structure-Electromigration Relationships in the Separation of Xanthones by Cyclodextrin-Assisted Capillary Zone Electrophoresis

研究了毛细管区带电泳分离中以β 环糊精(β CD)和磺酸化β CD为添加剂时10个山酮类化合物电泳行为的差异,并用毛细管电泳求得β CD和磺酸化β CD与山酮类化合物间的结合常数。在分子动力学基础上,运用计算机技术模拟了β CD、磺酸化β CD与山酮类化合物的包合过程,从而求得主客体间的相互作用能。同时,运用量子化学计算了山酮分子的物化参数,并选择相互作用能(INE)、疏水常数(logP;其中P为正辛醇 水分配系数)和山酮分子总能量(TE)作为分析结构 电泳迁移定量关系的物化参数,用以研究分离机制及在毛细管区带电泳分离中山酮类化合物与β CD和磺酸化β CD间的分子识别过程。对山酮类化合物以β CD和磺酸化β CD为添加剂时的毛细管区带电泳行为的差异做出了合理解释。

The electromigration behavior of ten xanthones in capillary zone electrophoresis (CZE) with βcyclodextrin (CD) or sulfated βCD as an additive was investigated, and apparent analyteselector binding constants (K) between sulfated βCD or βCD and the xanthones were calculated. Computer technique was used to simulate the interaction process between sulfated βCD or βCD and the analytes on the basis of molecular mechanics and molecular dynamics, from which the interaction energy between the analyte and selector was obtained. Meanwhile, several physicochemical descriptors of xanthone molecules were calculated by using quantum chemistry method. Among the physicochemical parameters, interaction energy (INE), the logarithms of octanolwater partition coefficient (log P) and total energy (TE) of xanthone molecules were selected to investigate the separation mechanism and describe molecular recognition process between the xanthones and the CDs in CZE by means of quantitative structureelectromigration relationships (QSER). The study quantitatively characterizes molecular recognition process between xanthones and CDs, and provides a reasonable explanation for the difference in CZE behavior with sulfated βCD or βCD as an additive.