基于网络药理学和分子对接研究竹沥-生姜配伍治疗中风病的作用机制  

Study on the mechanism of the Zhuli-Sheng Jiang in the treatment of stroke based on network pharmacology and molecular docking

作　　者：颜冬梅[1] 卢文滢 石强 王飞[1] YAN Dongmei

机构地区：[1]江西中医药大学院士工作站,江西南昌330025 [2]江西中医药大学岐黄国医书院,江西南昌330025

出　　处：《中医临床研究》2024年第22期8-15,共8页Clinical Journal Of Chinese Medicine

基　　金：江西省中医药管理局重点研究室、临床研究基地(第三批)立项项目(六经辨证重点研究室,5252300204)。

摘　　要：目的:采用网络药理学和分子对接技术预测竹沥-生姜配伍治疗中风病的作用靶点,探讨其治疗中风病的潜在分子作用机制和有效物质。方法:利用PubChem、SwissTargetPrediction和UniProt数据库挖掘竹沥-生姜药对的潜在活性成分及药物靶点,通过GeneCards数据库筛选疾病靶点。将药物靶点与疾病靶点匹配所得交集靶点导入STRING构建蛋白质-蛋白质相互作用网络。借助Cytoscape软件筛选关键靶点,将关键靶点与对应成分联系起来绘制网络图,筛选关键成分;对关键靶点进行基因本体论(GO)和京都基因与基因组百科全书(KEGG)富集分析。通过AutoDock软件对关键活性成分与潜在作用靶点进行分子对接验证。结果:筛选得到药组活性成分41个,相关靶点291个,中风病相关靶基因729个,以及竹沥-生姜药对治疗中风病的交集靶点67个。这些交集靶点主要参与细胞炎症反应、细胞活化、细胞免疫反应等过程,并与癌症的途径、脂质与动脉粥样硬化及糖尿病并发症中的晚期糖基化终末产物(Advanced Glycation EndProduct,AGE)-晚期糖基化终末产物受体(Receptor for Advanced Glycation End Products,RAGE)信号通路等相关。分子对接结果显示,竹沥、生姜的主要活性成分与中风病的潜在作用靶点间具有一定的结合活性。结论:竹沥-生姜可通过多成分、多靶点、多通路发挥对中风病的治疗作用。本研究为后续药理机制探索提供方向,为该药对临床应用提供了理论依据。Background:Stroke is a common and frequent disease in clinical practice,and its prevalence is increasing year by year,and China is facing the biggest stroke challenge in the world.In Chinese medicine,the clinical treatment of phlegm-heat type stroke is commonly used with the couplet medicines of Zhuli(竹沥)and Ginger juice,but its mechanism of action is still unclear.Objective:To predict the target of Zhuli and Sheng Jiang(Rhizoma zingiberis Recens)in the treatment of stroke,and explore its potential molecular mechanism and effective substances in the treatment of stroke.Methods:PubChem,SwissTargetPrediction and UniProt databases were used to mine the potential active ingredients and drug targets of Zhuli and Sheng Jiang(Rhizoma zingiberis Recens),and the disease targets were screened through genecards database.Then,the intersected targets obtained from the matching of drug targets.Disease targets were imported into STRING to construct a PPI network.The key targets were screened with Cytoscape software,and the key targets were linked to the corresponding components to draw a network graph and screen the key components.The key targets were analyzed by GO and KEGG enrichment.Finally,the molecular docking between the key active ingredients and potential targets was verified by Auto Dock software.Results:41 active ingredients,291 related targets,729 stroke-related target genes,and 67 cross-targets of the Zhuli and Sheng Jiang in the treatment of stroke were obtained.These intersecting targets were mainly involved in cellular inflammatory response,cell activation,cellular immune response and other processes,and were related to the pathway of cancer,lipid and atherosclerosis and AGE-RAGE signaling pathway in diabetic complications.The results of molecular docking showed that the main active ingredients of Zhuli and Sheng Jiang have certain binding activities with the potential targets of stroke.Conclusion:The results of this study showed that the therapeutic effects of the Zhuli and Sheng Jiang could be exerted throu

关 键 词：网络药理学 分子对接 竹沥-生姜药对 中风病 机制 

分 类 号：R255.2[医药卫生—中医内科学]