川芎抗动脉粥样硬化作用机制的网络药理学与分子对接技术研究  

Network pharmacology and molecular docking technology research on the mechanism of Chuanxiong in the treatment of atherosclerosis

作　　者：孟天伟 姜楠[1] 杨欣欣 李呈佳 周亚滨[2] 刘影哲[2] 王贺[2] 常虹[3] MENG Tianwei;JIANG Nan;YANG Xinxin;LI Chengjia;ZHOU Yabin;LIU Yingzhe;WANG He;CHANG Hong(Heilongjiang University of Chinese Medicine,Harbin,Heilongjiang 150036;The First Affiliated Hospital,Heilongjiang University of Chinese Medicine,Harbin,Heilongjiang 150036;Baotou Medical College,Baotou,Inner Mongolia 014040,China)

机构地区：[1]黑龙江中医药大学,黑龙江省哈尔滨市150036 [2]黑龙江中医药大学附属第一医院,黑龙江省哈尔滨市150036 [3]内蒙古科技大学包头医学院,内蒙古包头市014040

出　　处：《中国动脉硬化杂志》2021年第9期761-769,共9页Chinese Journal of Arteriosclerosis

基　　金：国家自然科学基金项目(82060784);黑龙江省博士后科研启动金(LBH-Q13168)。

摘　　要：目的使用网络药理学与分子对接技术探究川芎抗动脉粥样硬化的作用机制。方法运用中药系统药理(TCMSP)数据库筛选川芎的活性成分及质控成分,通过Swiss Target Prediction预测药物靶点。在DrugBank和DisGeNET数据库筛选出动脉粥样硬化的相关靶点。通过STRING构建靶点蛋白互作网络,运用Cytoscape绘制网络并进行拓扑学分析。使用Omicshare对相关靶点进行GO富集分析与KEGG富集分析。运用DockThor进行分子对接。结果获得川芎抗动脉粥样硬化的167个相关治疗靶点,通过网络拓扑分析发现钙敏感受体、丝裂原活化蛋白激酶3等46个靶点为核心靶点。GO富集分析发现川芎在生物过程、分子功能、细胞组成多方面影响动脉粥样硬化的发生发展。KEGG通路富集分析发现,川芎可能通过调节神经活性配体-受体相互作用、钙信号通路等多条代谢通路来发挥抗动脉粥样硬化的作用。结论运用网络药理学的方法证实了川芎抗动脉粥样硬化具有多途径、多靶点作用的特点。预测了川芎抗动脉粥样硬化的可能机制,为其后续基础研究提供了参考和理论依据。Aim To investigate the mechanism of Chuanxiong in the treatment of atherosclerosis(As)based on network pharmacology and molecular docking.Methods TCMSP database was used to screen the active components of Chuanxiong,and Swiss target prediction was used to predict the drug targets.The relevant targets of As were screened in the databases of DrugBank and DisGeNET.The target protein interaction network was constructed by STRING,and the network was drawn by Cytoscape and analyzed by topology.Omicshare was used for GO enrichment analysis and KEGG enrichment analysis.DockThor was used for molecular docking.Results 167 related therapeutic targets were obtained.46 targets,including CASR and MAPK3 etc.were found to be the core targets by network topology analysis.GO enrichment analysis showed that Chuanxiong could affect the occurrence and development of As in biological process,molecular function and cell composition.KEGG pathway enrichment analysis showed that Chuanxiong might play a role in the treatment of As by regulating multiple metabolic pathways such as neuroactive ligand receptor interaction and calcium signaling pathway etc.Conclusions By using network pharmacology method,it was confirmed that Chuanxiong had the characteristics of multi-channel and multi-target action in the treatment of As.The possible mechanism of Chuanxiong in the treatment of As was predicted,which provided a reference and theoretical basis for its subsequent basic research.

关 键 词：网络药理学 分子对接 川芎 动脉粥样硬化 作用机制 靶点 通路 富集分析 

分 类 号：R5[医药卫生—内科学]