Molecular Docking And Qsar Studies Cyclodextrin Capillary Electrophoresis Chiral Separation Mechanism

Cyclodextrin and its derivatives are the important chiral selectors of capillary electrophoresis (CE) chiral separation. Application of molecular simulation techniques studies on the weak intermolecular interaction and the interaction free energy of cyclodextrin and its derivatives and enantiomers, the mechanism of chiral recognition may be explained by this way, and guiding chiral separation. CE chiral separation mobility behavior are closely related to chiral molecular structure, so study the structure of chiral compounds - electrophoretic mobility behavior model, it is of great significance of understanding on chiral recognition and chiral separation mechanism at the molecular level. Combining molecular modeling based on quantum chemistry calculations with quantitative structure-activity relationship (QSAR) to applied research cyclodextrin capillary electrophoresis chiral separation mechanism of capillary electrophoresis, which is provide new ideas for chiral separation mechanism of capillary.In this thesis, the interactions of molecular docking technology on the cyclodextrin derivatives with chiral enantiomers molecular and their differences were studied. The concept of Quantitative Structure Retention Relationship(QSRR)was introduced to Quantitative Structure Electrophoresis Migration time (QSEMt) research, and set up the linear and nonlinear model QSEMt respectively, through the selection and calculation of chiral enantiomers molecular descriptors, using heuristic method (HM) and support vector machine (SVM).In ChapterⅠ, the structural characteristics of cyclodextrins and the mechanism of cyclodextrin chiral capillary electrophoresis separation and their recent researches was introduced, and briefly introduce the basic concepts and content of a molecular docking and QSAR.In ChaptersⅡandⅢ, application of the molecular docking technique to study the cyclodextrin derivatives with chiral enantiomers and their differences in molecular interaction.In ChaptersⅣandⅤ, it sets up a linear chiral enantiomers structure - transfer time of CE model and a nonlinear model were established by using heuristic method (HM) and support vector machine (SVM) methods.