荆花胃康方治疗消化性溃疡的计算药理学研究  

Computational pharmacological studies of Jinghua Weikang Fang treating peptic ulcer

作　　者：王晨泉[1,2] 马晓慧 古江勇[3] 徐筱杰[3] 李运曼[1] 

机构地区：[1]中国药科大学生理教研室,南京210009 [2]天津天士力集团研究院药理毒理研究所,天津300410 [3]稀土材料化学与应用国家重点实验室,北京分子科学国家实验室,北京大学化学与分子工程学院,北京100871

出　　处：《中国新药杂志》2013年第22期2591-2595,共5页Chinese Journal of New Drugs

基　　金：国家"重大新药创制"科技重大专项--面向国际的创新中药大平台建设(2013ZX09402202)

摘　　要：目的:探讨荆花胃康方治疗消化性溃疡的可能的活性分子及作用机制。方法:利用计算药理学方法研究中药荆花胃康方中含169个化合物在化学空间分布,同时利用虚拟筛选-分子对接方法研究169个分子与10个消化性溃疡相关靶点的相互作用及它们在靶空间的分布。结果:荆花胃康方搜集到的大部分化合物具有较好的类药性质,对接结果显示荆花胃康方可能通过调节胃液胃酸分泌,对抗幽门螺杆菌等方面发挥药效作用。结论:计算药理研究的方法有助于搜寻中药中的可能活性成分及其作用机制。Objective： To explore the posslDle active comp,., kang Fang treating peptic ulcer. Methods： Computational pharmacological methods were used to study the distribu- tion of 169 compounds from Jinghua Weikang Fang in chemical space. Molecular docking was used to study the in- teractions between the 169 compounds and 10 drug targets related to peptic ulcer and the distribution of 169 com- pounds in drug-target space. Results： The chemical space result：~ showed that most of the compounds have good drug-like properties. The docking resuhs showed that Jinghua Weikang Fang might exert anti-ulcer effects by regu- lating gastric juice and gastric acid secretion, and preventing against Helicobacter pylori. Conclusion： The method of computational pharmacology is helpful to search for the active compounds in traditional Chinese medicines and their mechanisms.

关 键 词：化学空间 分子对接 荆花胃康胶丸 消化性溃疡 计算药理学 

分 类 号：R966[医药卫生—药理学]