基于CADD方法的复方丹参滴丸脑靶向性研究  

Mechanism of Brain Targeting of Compound Danshen Dropping Pills Using CADD Methods

作　　者：贾朝 程敏[1] 梁旭华 JIA Zhao;CHENG Min;LIANG Xu-hua(College of Biopharmaceutical and Food Engineering,Shangluo University,Shangluo 726000,Shaanxi;School of Chemical Engineering,Northwest University,Xi′an 710069,Shaanxi)

机构地区：[1]商洛学院生物医药与食品工程学院,陕西商洛726000 [2]西北大学化工学院,陕西西安710069

出　　处：《商洛学院学报》2020年第2期25-28,38,共5页Journal of Shangluo University

基　　金：商洛学院科研基金项目(11SKY007)。

摘　　要：研究复方丹参滴丸脑靶向性的物质基础和分子机制,扩大药物的应用领域。应用CADD技术研究复方丹参滴丸脑靶向性。结果表明,复方丹参滴丸中佐药冰片的存在,增加了复方丹参滴丸脑靶向性,其中龙脑类成分L-异龙脑、龙脑和D-龙脑发挥重要作用,其化合物的脂溶性(logP)、脑血浓度比(BB)和LibDock Score的预测值分别为2.83~2.28、3.81、-49.79。CADD预测结果为复方丹参滴丸用于脑血管疾病的物质基础和分子机制研究提供了参考。To study the material basis and molecular mechanism of brain targeting of compound Danshen dropping pills and extend its applications,the brain targeting performance of compound Danshen dropping pills was studied with CADD technique.Resalts show that the existence of Borneol in compound Danshen dropping pills improve the brain targeting performance of compound Danshen dropping pills,among which L-isoborneol,borneol and D-borneol plays an important role.The predicted values of the lipid solubility(log P),brain blood concentration ratio(BB)and libdock score were 2.83~2.28,3.81 and-49.79,respectively.The prediction results of CADD provide a valuable reference for the study of material basis and molecular mechanism of compound Danshen dropping pills in cerebrovascular diseases.

关 键 词：复方丹参滴丸 脑靶向 分子对接 P-糖蛋白 

分 类 号：R541.4[医药卫生—心血管疾病]