【摘要】 首先考察去甲羟安定插入β-环糊精的方式。然后采用Dock和Gold分子对接软件计算机模拟β-环糊精识别去甲羟安定异构体分子,并分析比较两种对接方法的结果。结果:从插入过程的能量分析,去甲羟安定插入环糊精的方式是从大口方向插入;Gold模拟结果与Connors和Lichtenthaler的观点一致,也和去甲羟安定手性拆分的实验结果相当,而Dock刚性对接在解释分子间手性识别缺乏合理性,因此借助Gold模型来解释环糊精对去甲羟安定异构体分子的识别作用,并通过能量分析,发现Oxazepam手性识别的主要驱动力为氢键作用。更多还原

【Abstract】 At first,investigated the insertion mode of Oxazepam into cyclodextrin.Molecular recognition betweenβ-cyclodextrin and Oxazepam stereoisomers was further studied in vaeuo using molecular docking software Dock and Gold respectively.The results showed that the mode of insertion from the wilder rim was more reasonable.It was unreasonable for rigid docking using Dock software to explain the molecular chiral recognition betweenβ-cyclodextrin and Oxazepam,while the result from Gold docking accorded with theoretical conclusions and the results of experimental separation.So we set up the model based on Gold docking and inferred that primary driving force of chiral recognition was hydrogen bond.更多还原