三唑烯醇手性识别的分子力学研究

近十几年来 ,解决不同类型手性化合物的分离是手性色谱发展的前沿领域 1～ 3] ,对手性识别机理的研究也逐渐引起重视 4 ,5] ,但由于缺乏手性固定相和手性化合物分子复合体的单晶数据 ,有关手性分离机理的通用定量解释方法很不完善 .采用分子模型设计和理论计算方法 ,研究 CSPs与手性化合物复合体的三维结构性质 ,不仅易于获得 CSPs与 R-体、S-体之间能量的差值 ,而且能直观地得出手性识别发生的位置、作用力的性质及其大小 ,这对于新型 CSPs的设计 ,药物动力学研究和药物分子设计具有十分重要的意义 .本文利用分子力学方法研究了手性…

Studies of Chiral Discrimination of Diniconazole by Molecular Mechanics

The conformations of the complexes which are formed in the interaction between chiral stationary phase(CSP) and diniconazole enantiomers have been optimized by molecular mechanics. Using molecular mechanics, we calculated the bond lengths, bond angles, dihedral angles and total energies of those complexes respectively. The results show that both R-and S-species of diniconazole can form complexes ( R-CSP and S-CSP) with chiral stationary phase by two hydrogen bonds. The hydrogen bonds of S-CSP are stronger than those of R-CSP. As compared with R-CSP complex, S-CSP complex is more stable, and has a longer retention time than R species in chiral separation. Based on the factor that there are high rotational barriers for the main single bonds in both R-CSP and S-CSP complexes, we can get the same conclusion as in experiments that the separation results have little changes with the temperature. The π-π interaction between R-or S-species of diniconazole and CSP was not found.