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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。
First examine the method of methotadine β-cyclodextrin insertion. Then Dock and Gold molecular docking software was used to simulate β-cyclodextrin to identify the molecule of nor-hydroxybenzene and to compare and analyze the results of two docking methods. Results: From the energy analysis of the insertion process, the dehydroetoeridine inserted into the cyclodextrin was inserted from the macroscopic direction; the Gold simulation results were in agreement with Connors and Lichtenthaler’s observations and were comparable to the experimental results of the dehydroquinone chiral resolution , But dock rigid docking lacks rationality in explaining the intermolecular chiral recognition. Therefore, Gold model is used to explain the recognition of nordebenzoate molecules by cyclodextrins. Through energy analysis, it is found that the majority of Oxazepam chiral recognition Driving force for hydrogen bonding.