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应用Dock刚性和Gold柔性对接比较研究了β-环糊精对N-苯甲氧羰基-L-天冬氨酸对映体的手性识别。模拟结果表明:分子柔性在手性识别中的作用不可忽视;Gold对接的模拟结果能很好的和实验结果吻合,复合物的结构特征也与Connors和Lichtenthaler等的观点一致。因此基于Gold对接建立了β-环糊精对N-苯甲氧羰基-L天冬氨酸对映体的手性识别模型;对模型的结合能数据分析发现,氢键作用在分子识别中占据了117%,可见对映体手性识别的主要驱动力是氢键作用。
Chiral recognition of β-cyclodextrin enantiomers of N-benzyloxycarbonyl-L-aspartic acid was studied by Dock Docking and Gold Flexible Docking. The simulation results show that the role of molecular flexibility in chiral recognition can not be neglected. The simulation results of Gold docking are in good agreement with the experimental results. The structural features of the complexes are also consistent with those of Connors and Lichtenthaler et al. Therefore, the chiral recognition model of β-cyclodextrin to enantiomer of N-benzyloxycarbonyl-L-aspartic acid was established based on the docking of Gold. The data of binding energy of the model showed that the hydrogen bonding occupied in the molecular recognition 117%, showing that the main driving force for enantiomeric chiral recognition is hydrogen bonding.