基于网络药理学及分子对接技术探讨喘可治注射液治疗咳嗽变异性哮喘的机制

The mechanism of Chuankezhi Injection in treating cough variant asthma based on network pharmacology and molecular docking technology

目的通过网络药理学及分子对接技术探讨喘可治注射液治疗咳嗽变异性哮喘的活性成分及分子作用机制。方法应用TCMSP数据库筛选出喘可治注射液的活性成分及其靶点,Uniprot数据库获取标准化的靶点名称,应用Cytoscape3.7.2构建“药物-活性成分-靶点”网络。通过GeneCards、OMIM数据库收集咳嗽变异性哮喘靶点,应用Venny 2.1.0获取“药物-疾病”的交集靶点并绘制韦恩图,通过STRING平台构建PPI网络图,应用Cytoscape 3.7.2中CytoNCA插件筛选关键靶点。应用Metascape数据库进行GO功能和KEGG通路富集分析。应用AutoDock Vina 1.1.2对关键靶点和活性成分进行分子对接。结果通过筛选共获得38个活性成分,147个“药物-疾病”交集靶点;GO分析获得2,025个条目,其中1,772项BP,159项MF,94项CC。KEGG分析得到191条信号通路;分子对接结果显示关键靶点与核心活性成分具有较好的结合活性。结论喘可治注射液通过多成分、多靶点、多通路治疗咳嗽变异性哮喘。

Objective To explore the active ingredients and molecular mechanism of Chuankezhi Injection in the treatment of cough variant asthma using the network pharmacology and molecular docking techniques.Methods The chemical components and targets of Chuankezhi Injection were selected from TCMSP database.The Uniprot database was used to obtain standardized target names.The Cytoscape3.7.2 software was utilized to construct"drug-ingredient-target"network.Gene Cards and OMIM databases were used to screen the action targets of cough variant asthma,and the Wayne map of"drug-disease"was built by Venny 2.1.0.The protein-protein interaction(PPI)network was constructed by using STRING database,while the key targets were filtrated by CytoNCA.The GO bioprocess analysis and KEGG pathway enrichment analysis were performed by using Metascape database.Finally,the AutoDock Vina 1.1.2 was used for molecular docking of key targets and components.Results A total of 38 active components and 147"drug-disease"targets were obtained by screening.GO analysis acquired 2025 items,1,772 BP,159 MF and 94 CC,respectively.KEGG analysis acquired 191 signaling pathways.The molecular docking showed that the core targets had great binding activity with key active ingredients.Conclusion Chuankezhi Injection is able to treat cough variant asthma by multiple components,multiple targets and multiple pathways.