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中文摘要：
利用分子对接软件AutoDock程序计算了羟丙基-β-环糊精与β-受体阻滞剂心得安及5种类似物相互作用的结合自由能。结果表明：结合自由能的大小与迁移时间长短的顺序一致;结合自由能差异值的绝对值的大小与手性选择性因子、分离度大小顺序一致,正确反映了羟丙基-β-环糊精对β-受体阻滞剂心得安及5种类似物对映体的R/S识别顺序和R/S出峰顺序。
英文摘要：
Binding free energy of hydroxypropyl-β-cyclodextrin and β-receptor blocker propranolol and five analogues were calculated by molecular docking software AutoDock.Results indicated that the migration time complete correspond with the binging free energy,and the chiral selectivity factor and resolution correspond with the binging free energy.The calculated result agrees well with the order of R/S recognition and migration peaks.
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