β-环糊精对黄酮类结构包合作用的理论研究  

Theoretical studies on inclusion complexes of flavonoids with β-cyclodextrin

作　　者：任晓文[1] 王玉丽[1] 张士俊[1] 刘巍[1] 刘冰妮[1] 汤立达[2] 徐为人[1] 

机构地区：[1]天津药物研究院天津市新药设计与发现重点实验室,天津300193 [2]天津药物研究院天津药代动力学与药效动力学省部共建国家重点实验室,天津300193

出　　处：《中草药》2008年第9期1308-1312,共5页Chinese Traditional and Herbal Drugs

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

摘　　要：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 β-cyclodextrin （β-CD） and flavonoids. Methods The crystalline structure of β-CD was used as the receptor. The hydroxyl or methoxyl substituted flavonoids were optimized under OPLAS2001 force field. The inclusion complexes were modeled by docking method of Glide in Schrodinger software package. Results The smaller volumes of groups R1 and R4 in flavonoids were helpful to forming inclusion complexes mainly in the type of D model （benzopyran of flavonoid included by β-CD ）. The hydroxyl substitute of group Rs or R9 was also favorable to forming inclusion complexes mainly in the type of D model. The larger the volumes of group R6 or R8 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 manner of inclusion complexes with β-CD.

关 键 词：黄酮 Β-环糊精 包合作用 理论研究 

分 类 号：R286.1[医药卫生—中药学]