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本文利用α-、β-和γ-CD 3种环糊精及它们的高磺化衍生物为受体,苯海索(BH)分子的2个对映体为配体进行手性识别的计算机模拟研究,结果发现:它们之间的结合力以范德华力为主,不同环糊精分子与BH对映体分子之间结合力大小为:β-CD>γ-CD>α-CD。为了提高它们之间的手性识别能力,对苯海索分子进行结构修饰,在其羟基上连接不同的基团,用β-CD分子为受体,当加入硫酰基时手性识别能力的预测结果比未加入前增强4.34倍。同时在生理条件下对含有硫酰基的BH对映体分子与β-CD分子形成的包合物进行分子动力学模拟研究,结果发现它们之间形成的包合物稳定。结论:在苯海索对映体分子中的羟基上连接硫酰基后,β-CD分子与含有硫酰基的BH对映体分了之间的结合力与手性识别能力显著增强。
In this paper, the chiral recognition of two enantiomers of trihexyphenidyl (BH) molecules by receptors of α-, β- and γ-CD cyclodextrins and their hyper-sulfonated derivatives were investigated. Simulation results show that the binding force between them is dominated by Van der Waal’s force. The binding capacities between different cyclodextrin molecules and BH enantiomers are: β-CD> γ-CD> α-CD. In order to improve the chiral recognition ability between them, the structural modification of trihexyphenidols, the attachment of different groups to their hydroxyl groups, and the prediction of chiral recognition ability with β-CD as acceptor when adding sulfonyl groups The result was 4.34 times more than before. At the same time, under the physiological conditions, the inclusion complex formed by the BH enantiomer with thioacyl and the β-CD molecule was studied by molecular dynamics simulation. The results showed that the inclusion complex formed between them was stable. CONCLUSION: The binding ability and chiral recognition ability between β-CD molecules and BH enantiomers containing sulfonyl groups are significantly enhanced by the attachment of sulfonyl groups to the hydroxyl groups in the enantiomers of trihexyphenidyl.