目的 采用计算机辅助模拟设计对环糊精的包合作用进行理论研究，从分子水平对β-环糊精(β-CD)包合阿德福韦(PMEA)的可行性进行研究和探讨。方法 受体β-CD结构取自剑桥晶体结构库中“HEGXUM”的晶体复合物，不同价态的配体PMEA在OPLAS2005分子力场下经过优化后，以对接方法研究包合作用。结果 在包合过程中，PMEA容易被β-CD包合，包合后容易形成PMEA-β-CD包合物；包合过程中以β-CD∶PMEA=2∶1包合较β-CD∶PMEA=1∶1包合更容易形成包合物；分子间的范德华作用能起主要作用，而静电作用能起次要作用；配体 PMEA 所带的价电荷数也会对包合作用产生影响，PMEA在中性或带正电时可能有利于β-CD单分子包合，带负电荷有利于双分子β-CD包合。结论 β-CD与PMEA容易形成PMEA-β-CD包合物，包合的模式受β-CD摩尔比例和PMEA的带电状态的影响。

Objective Using the method of assistant simulation deesign by computer to investigate the rules of forming inclusion complexes between cyclodextrin (βCD) and adefovir (PMEA) from the molecular level.Methods The structures of β-CD were from the crystalline structure (HEGXUM). The structures of PMEA with different charges were optimized under OPLAS2005 force field. The inclusion complexes were simulated by docking method of Glide in Schrodinger software package. ResultsPMEA and β-CD easy to form the PMEAβ-CD inclusion complex. The 2 parts of βCD are more easily to form the inclusion complex with than PMEA than one part. Among the total energy, Van der Waals energy play a major role compared with the electrostatic interaction. The different charges states can change the models of inclusion. The positive PMEA favors mono β-CD, and the negative PMEA prefers β-CD dimmer.Conclusion β-CD and PMEA can easy to form the inclusion complex. The portion of β-CD and the charges states of PMEA have effects on the models of inclusion complexes.

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