基于分子对接及生物网络功能模块识别的复方丹参滴丸的网络药理学研究  

Network Pharmacology Study of Compound Danshen Dropping Pill Based on Molecular Docking and Recognition of Biological Network Function Modules

作　　者：袁文锋 涂铭扬 陈超[1,2,3] 王淑美[1,2,3] 梁生旺[1,2,3] YUAN Wen-feng TU Ming-yang CHEN Chao WANG Shu-mei LIANG Sheng-wang(School of Traditional Chinese Medicine, Guangdong Pharmaceutical University, Guangzhou 510006, China The Key Unit of Chinese Medicine Digitalization Quality Evaluation of SATCM, Guangzhou 510006, China The Research Center for Quality Engineering Technology of Traditional Chinese Medicine in Guangdong Universities, Guangzhou 510006, China)

机构地区：[1]广东药科大学中药学院,广州510006 [2]国家中医药管理局中药数字化质量评价技术重点实验室,广州510006 [3]广东高校中药质量工程技术研究中心,广州510006

出　　处：《中国药学杂志》2017年第9期743-749,共7页Chinese Pharmaceutical Journal

基　　金：国家自然科学基金资助项目(81274059);广东省自然科学基金资助项目(S2012010009166);广州市珠江科技新星基金(2014J2200021);广东省教育厅优秀青年教师基金资助项目(Yq2013102)

摘　　要：目的运用分子对接及生物网络功能模块识别等网络药理学技术,阐述复方丹参滴丸治疗动脉粥样硬化的物质基础和作用机制。方法首先通过分子对接技术确定复方成分和靶点的对应关系,结合由分子相似性构建的复方成分-成分网络,以及靶点相互作用网络,建立了二阶异质网络;然后经模式分析,将二阶异质网络拆解为不同功能的模块。结果模块分析结果显示,复方丹参滴丸治疗动脉粥样硬化的机制涉及炎症、免疫和氧化应激;进一步分析复方成分作用通路,得出了复方主要作用成分,包括丹参素、原儿茶醛、丹参酮Ⅵ等。结论本方法为阐释中药复方多成分、多靶点、多途径的作用机制等同类研究提供了参考。OBJECTIVE To study material basis and mechanism of compound danshendropping pills （CDDP） in the treatment of atherosclerosis （AS） using network pharmacology techniques such as molecular docking and recognition of biological network function modules in this paper. METHODS Firstly, interactions between ingredients of CDDP and targets were determined through molecular docking technique; secondly,2-layered heterogeneous network （2-HN） was established from compounds-compounds interaction net- works and targets-targets interaction networks, which were constructed by their molecular similarity and from UniHI database, respectively; finally, 2-HN was divided into different modules with various functions through module analysis. RESULTS The mechanism of CDDP for AS treatment was correlated with inflammation, immune dysfunction and oxidative stress. Pathway analysis was further employed, and showed that main components of CDDP are danshensu, protocatechuic aldehyde, tanshinone Ⅵ, etc. CONCLUSION The present study provides a reference for similar studies such as exploration of multi-component, multi-target, multi-pathway mechanism of traditional Chinese medicine.

关 键 词：分子对接 网络药理 复方丹参滴丸 动脉粥样硬化 作用机制 

分 类 号：R965[医药卫生—药理学]