基于网络药理学及分子对接分析益气复脉粉针剂预防心肌缺血再灌注损伤的作用机制

Network Pharmacology Prediction and Molecular Docking-Based Strategy to Explore the Potential Mechanism of YQFM Against Myocardial Ischemia Reperfusion Injury

通过网络药理学和分子对接对益气复脉粉针剂预防心肌缺血再灌注损伤的作用机制进行预测。利用TCMSP、TCMIP与SwissTargetPrediction数据库收集益气复脉粉针剂中的主要活性成分并预测其作用靶点,通过GeneCards、TTD、OMIM数据库获取心肌缺血再灌注损伤相关靶点,通过STRING数据库与Cytoscape软件构建PPI蛋白互作网络,对计算所得的核心靶点进行GO功能富集分析与KEGG通路富集分析,以揭示其关键生物过程。采用AutoDock Vina软件进行分子对接验证,通过ProteinPlus展示其相互作用效果。经过筛选得到益气复脉粉针剂相关作用靶点189个,心肌缺血再灌注损伤相关靶点1 215个,其中有33个药物-疾病共同作用靶点,其生物过程作用机制与系统过程调节与激素调节有相关性。分子对接结果显示7个药物同10个靶点对接良好。益气复脉粉针剂中的活性成分通过多条信号通路,多方面改善心肌细胞状态,起到抗炎、节律调节、血压调节等作用,从而实现预防心肌缺血再灌注损伤。

To predict the mechanism of YQFM in preventing myocardial ischemia-reperfusion injury through network pharmacology and molecular docking.The TCMSP,TCMIP and SwissTargetPrediction databases are used to collect the main active ingredients in YQFM and predict their targets of action.The targets related to myocardial ischemia reperfusion injury are obtained through GeneCards,TTD,OMIM databases,and a PPI protein interaction network is constructed through STRING database and Cytoscape software.The core targets are subjected to GO functional enrichment and KEGG pathway enrichment analysis to reveal their key biological processes.Molecular docking validation is performed using AutoDock Vina software,and the interaction effects are demonstrated by ProteinPlus.After screening,189 targets related to YQFM and 1215 targets related to myocardial ischemia reperfusion injury are obtained,including 33 drug-disease co-acting targets,whose biological process mechanism of action is correlated with systemic process regulation and hormone regulation.The molecular docking results show that 7 drugs are well docked with 10 targets.The active ingredients in YQFM can improve myocardial cell status through rhythm regulation,anti-inflammation,blood pressure regulation and other aspects,through multiple signaling pathways,to prevent myocardial ischemia-reperfusion injury.