血府逐瘀汤中红花、赤芍、川芎活血作用计算药理学  

In Silico Pharmacology for Carthamus tinctorius L,Paeonia anomala L and Caulis et Folium Ligustici Wallichii of Xuefuzhuyu Decoction in Promoting Blood Circulation

作　　者：马世堂[1] 冯承涛[2] 张孝林[1] 周国梁[1] 刘汉珍[1] 俞浩[1] 

机构地区：[1]安徽科技学院食品药品学院,安徽凤阳233100 [2]淮南联合大学,安徽淮南232038

出　　处：《安徽科技学院学报》2012年第4期43-46,共4页Journal of Anhui Science and Technology University

基　　金：安徽省教育厅产学研重点项目(KJ2012Z069)

摘　　要：目的:采用计算药理学研究方法,研究血府逐瘀汤中红花、赤芍、川芎三味中药化合物活血作用靶点效应,阐释多靶点效应。方法:借助于分子对接和数据库搜索技术,探讨血府逐瘀汤活血类成分作用机制。结果:活血作用主要体现与4个活血类靶点Thrombin、TXA2R、PAI-1、factor IXa之间有较好的生物学效应,分别有88、18、59、3个分子与上述靶点有潜在生物学作用,其中羟基红黄色素A(safflomin A)对四个活血类靶点均有作用,并进行了方法学验证。结论:本试验从分子层次上阐释了该方中红花、赤芍、川芎活血作用机理,为该药的临床应用及深入研究提供参考。objective： In this article, the in silico pharmacology in promoting blood circulation for Carthamus tinc- torius L,Paeonia anomala L and Caulis et Folium Ligustici Wallichii of Xuefuzhuyu Decoction was investigated, and the multi - target compound effects were explained at the molecular level. Method： Using computer aided drug design （ CADD）, virtual screening and database search technologies were carried out to search the molecule database that inhibit promoting blood circulation related targets. Result： there were 88,18,59,3 compound mole- cules respectively that showed potential biological inhibition with the four targets Thrombin, Thromboxane A2 re- ceptor （TXA2R）, plasminogen activator inhibitor 1 （PAI -1 ）and coagulation factor IXa. Among which com- pound safflomin A could inhibit the four targets and the results were in vitro validated. Conclusion： Our research gave a molecular description of multi - target compound effects and In silico pharmacology for Carthamus tinctori- us L,Paeonia anomala L and Caulis et Folium Ligustici WaUichii of Xuefuzhuyu Decoction. Besides, the re- search showed hint for clinical application and in - depth study for Xuefuzhuyu Decoction.

关 键 词：血府逐瘀汤 红花 活血 计算药理学 多靶点效应 

分 类 号：R289.9[医药卫生—方剂学]