目的: 研究β-环糊精对黄酮类结构的包合规律。方法: 以β-环糊精的晶体结构为受体, 以各种不同的羟基和甲氧基取代的黄酮为配体, 在OPLAS2001分子力场下经过优化后, 以对接方法研究包合作用。结果: 黄酮母核的R1和R4基团较小的氢有利于形成包合, 主要以苯并吡喃双环进入β-环糊精空腔; R5或R9为羟基取代有利于形成包合, 主要以苯并吡喃双环进入β-环糊精空腔。R6或R8取代越大越不利于形成包合物。结论: 黄酮母核上不同的羟基和甲氧基取代可以明显影响β-环糊精包合的形成和包合的方式。

Objective: To investigate the rules of forming inclusion complexes between pcyclodextrin(B-CD)and flavonoids．Methods: The crystalline structure of B-CD was used as the receptor．The hydroxyl or methoxyl substituted flavonoids were optimized under 0PLAS2001 force field．The inclusion comphxes were modeled by docking method of Glide in Schrodinger software package．Results: The smaller volumes of groups R1 and R．in flavonoids were helpful to forming inclusion complexes mainly in the type of D model(benzopyran of flavonoid included by pCD)．The hydroxyl substitute of group R5 or R9 was also favorable to forming inclusion complexes mainly in the type of D model. The larger the volumes of group R6 or RB were, the more difficult the inclusion complexes could be. Conclusion: The substitutions of flavonoids at various positions by hydroxyl or methoxyl could evidently impact on the production and man-ner of inclusion complexes with B-CD．

国家科技部支撑项目(2007BAI41B00);天津市支撑项目(07ZCKFSH00300)