基于网络药理学与分子对接技术探究通心络防治心肌缺血再灌注损伤的作用机制  

Based on network pharmacology and molecular docking technology to explore the mechanism of Tongxinluo prevention and treatment of myocardial ischemia reperfusion injury

作　　者：汪余嘉 许李月 蒋诗情 雷永芳 林小惠 陈子春 WANG Yujia;XU Liyue;JIANG Shiqing;LEI Yongfang;LIN Xiaohui;CHEN Zichun(Department of Pharmacy,Ningde Hospital Affiliated to Ningde Normal University/Shanghai First People′s Hospital,Fujian Province,Ningde 352100,China)

机构地区：[1]宁德师范学院附属宁德市医院/上海市第一人民医院宁德医院药学部,福建省宁德市352100

出　　处：《临床合理用药杂志》2024年第35期1-6,共6页Chinese Journal of Clinical Rational Drug Use

基　　金：福建省自然科学基金面上项目(2021J011161、2022J011217);宁德市自然科学基金联合项目(2023J02)。

摘　　要：目的基于网络药理学联合GEO数据库的分析方法与分子对接技术探究通心络组方防治心肌缺血再灌注损伤(MIRI)的作用机制。方法采用BATMAN-TCM 2.0获取通心络有效成分与作用靶点,利用GEO获取GSE160516芯片数据,筛选差异表达基因。借助Cytoscape软件构建蛋白质互作网络与中药—活性成分—靶点网络,分析核心靶点及关键化合物。基于DAVID开展GO和KEGG富集分析,利用AutoDock Vina验证靶点与化合物的结合活性。结果获取通心络防治MIRI的核心靶点20个、关键成分15个。富集分析得到主要GO功能条目1098个,KEGG信号通路57条。分子对接显示,β-谷甾醇、3-乙酰基-11-酮-β-乳香酸等成分与PTGS2、NFKBIA、PPARG、SLC7A11等靶点有较强亲和能力。结论通心络可能通过抗氧化应激、抑制铁死亡及抑制炎性反应等生物学途径干预MIRI,机制可能主要与TNF、AGE-RAGE、Toll样受体、NF-κB等信号转导通路密切相关。Objective The mechanism of Tongxinluo group prescription in preventing and treating myocardial ischemia reperfusion injury(MIRI)was investigated based on the analysis method of network pharmacology combined with GEO database and molecular docking technology.Methods BATMAN-TCM 2.0 was used to obtain the active ingredients and target of Tongxinluo,and GEO was used to obtain GSE160516 chip data to screen differentially expressed genes.The protein interaction network and TCM-Active ingredient-target network were constructed by Cytoscape software,and the core targets and key compounds were analyzed.GO and KEGG enrichment analysis was carried out based on DAVID,and AutoDock Vina was used to verify the binding activity of the target and the compound.Results 20 core targets and 15 key components of Tongxinluo for MIRI prevention and treatment were obtained.The enrichment analysis obtained 1098 main GO function items and 57 KEGG signaling pathways.Molecular docking showed thatβ-sitosterol,3-acetyl-11-keto-β-mastic acid had strong affinity with PTGS2,NFKBIA,PPARG,SLC7A11 and other targets.Conclusion Tongxinluo may interfere with MIRI through anti-oxidative stress,inhibiting iron death and inhibiting inflammatory response,and the mechanism may be closely related to TNF,AGE-RAGE,Toll-like receptors,NF-κB and other signal transduction pathways.

关 键 词：心肌缺血再灌注损伤 网络药理学 通心络 分子对接技术 

分 类 号：R285[医药卫生—中药学]