β-环糊精对去甲羟安定异构体手性识别作用的计算机模拟研究  

The study of chiral recognition betweenβ-cyclodextrin and oxazepam stereoisomers by computer simulation

作　　者：张志强[1] 何华[1,2] 方惠生[3] 余江河[3] Chuong Pham-Huy 

机构地区：[1]中国药科大学分析化学教研室,江苏南京210009 [2]药物质量与安全预警教育部重点实验室,江苏南京210009 [3]中国药科大学生命科学与技术学院,江苏南京210009 [4]Laboratory of Organic Chemistry,Faculty of Pharmacy,University of Paris V,4 avenue de l'Observatoire,parisfrance75006

出　　处：《计算机与应用化学》2009年第1期44-48,共5页Computers and Applied Chemistry

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。At first, investigated the insertion mode of Oxazepam into cyclodextrin. Molecular recognition between β-cyclodextrin and Oxazepam stereoisomers was further studied in vacuo 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 between β-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 cbiral recognition was hydrogen bond.

关 键 词：计算机模拟 手性拆分 DOCK GOLD 去甲羟安定 

分 类 号：R917[医药卫生—药物分析学] O641.3[医药卫生—药学]