目的 采用計(jì)算機(jī)輔助模擬設(shè)計(jì)對(duì)環(huán)糊精的包合作用進(jìn)行理論研究，從分子水平對(duì)β-環(huán)糊精(β-CD)包合阿德福韋(PMEA)的可行性進(jìn)行研究和探討。方法 受體β-CD結(jié)構(gòu)取自劍橋晶體結(jié)構(gòu)庫中“HEGXUM”的晶體復(fù)合物，不同價(jià)態(tài)的配體PMEA在OPLAS2005分子力場下經(jīng)過優(yōu)化后，以對(duì)接方法研究包合作用。結(jié)果 在包合過程中，PMEA容易被β-CD包合，包合后容易形成PMEA-β-CD包合物；包合過程中以β-CD∶PMEA=2∶1包合較β-CD∶PMEA=1∶1包合更容易形成包合物；分子間的范德華作用能起主要作用，而靜電作用能起次要作用；配體 PMEA 所帶的價(jià)電荷數(shù)也會(huì)對(duì)包合作用產(chǎn)生影響，PMEA在中性或帶正電時(shí)可能有利于β-CD單分子包合，帶負(fù)電荷有利于雙分子β-CD包合。結(jié)論 β-CD與PMEA容易形成PMEA-β-CD包合物，包合的模式受β-CD摩爾比例和PMEA的帶電狀態(tài)的影響。

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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