基于网络药理学和分子对接研究喘可治注射液治疗支气管哮喘的机制

目的 应用网络药理学和分子对接，研究喘可治注射液治疗支气管哮喘的活性成分–靶点–通路及作用机制。方法 借助TCMID和TCMSP数据库、ChemicalBook平台及文献检索获取喘可治注射液中淫羊藿和巴戟天的主要活性成分，运用TCMSP、SwissTargetPrediction、PubChem、GeneCards数据库筛选活性成分靶点，从GeneCards、CTD数据库中获得支气管哮喘靶点，在STRING平台构建蛋白–蛋白相互作用网络，使用OmicShare云平台、DAVID数据库、Origin软件对靶点进行KEGG通路和GO生物过程分析，利用Cytoscape软件构建活性成分–靶点–通路网络图，采用AutoDuck Tools软件对关键活性成分和关键靶点进行分子对接。结果 从喘可治注射液中筛选出9个活性成分，作用于66个支气管哮喘相关靶点，其中18个关键靶点涉及13条主要信号通路，参与12条主要生物过程。由分子对接可知喘可治注射液中关键活性成分淫羊藿次苷I、蔗果四糖与支气管哮喘关键靶点结合度较高。结论 喘可治注射液可通过多靶点、多通路、多机制治疗支气管哮喘。

Mechanism of Chuankezhi injection in the treatment of bronchial asthma based on network pharmacology and molecular docking

Objective To study the active component, target, pathway and mechanism of Chuankezhi injection in the treatment of bronchial asthma by network pharmacology and molecular docking. Methods The main active components of epimedium herb and morinda root in Chuankezhi injection were obtained by TCMID and TCMSP database, ChemicalBook platform and literature search. The active component targets were screened by TCMSP, SwissTargetPrediction, PubChem and GeneCards databases. The bronchial asthma targets were obtained from GeneCards and CTD databases. The target protein interaction network was constructed on STRING platform. OmicShare cloud platform, DAVID database and Origin software were used to analyze the KEGG pathway and GO biological process of the target. The active ingredient, target, pathway network diagram was constructed by Cytoscape software, and the key active ingredients and key targets were docking by AutoDuck Tools software. Results Nine active components were screened from Chuankezhi injection, which acted on 66 bronchial asthma related targets, while 18 key targets involved 13 major signaling pathways and 12 major biological processes. According to molecular docking, icariin I and nystose in Chuankezhi injection had high binding degree with key targets of bronchial asthma. Conclusion Chuankezhi injection can treat bronchial asthma through multi-target, multi-channel and multi mechanism.