基于 网络药理学与分子对接技术研究蓝布正治疗心血管疾病的潜力

Study on the Potential of Gei Herba in the Treatment of Cardiovascular Diseases Based on Network Pharmacology and Molecular Docking Technology

目的通过网络药理学方法研究蓝布正治疗心血管疾病的潜力。方法通过文献检索的方法收集蓝布正中的主要化学成分,利用PubChem、Swiss Target Prediction、TargetNet等数据库查找化学成分的作用靶点,用CTD数据库筛选与疾病相关的潜在靶点;运用STRING分析靶点蛋白的互作关系;通过DAVID数据库进行靶点蛋白的基因功能与通路分析;采用Cytoscape软件进行网络的构建与分析;在RCSB PDB数据库中检索获取相关靶标的晶体结构,借助AutoDock软件,将成分与靶标蛋白进行分子对接验证。结果本研究共收集到蓝布正的有效成分58个,可作用于201个靶点,其中涉及到心血管疾病的靶点有73个。共发现了6个与心血管疾病最相关的通路,即花生四烯酸代谢、NF-κB信号通路、PI3K-Akt信号通路、胰岛素抵抗信号通路、钙信号通路和VEGF信号通路。结论本研究发现蓝布正主要通过炎症反应、胰岛素抵抗和调节血管生成等途径发挥治疗心血管疾病的作用,为其治疗心血管疾病的研究方向和临床应用提供科学依据。

OBJECTIVE To study the potential of Gei Herba in the treatment of cardiovascular disease by the method of network pharmacology.METHODS The main active components of Gei Herba were obtained through literature retrieval,the action targets of chemical components were found by PubChem,Swiss Target Prediction,TargetNet and other databases,and the potential targets related to diseases were screened by CTD database.The interaction of target proteins was analyzed by STRING,gene function and pathway analysis of target proteins by DAVID database,and the network was constructed and analyzed by Cytoscape software.The crystal structure of the related target was retrieved in the RCSB PDB database,and the molecular docking verification was carried out between the component and the target protein with the help of AutoDock software.RESULTS A total of 58 active components in Gei Herba were collected,which could act on 201 targets,including 73 targets related to cardiovascular diseases.Six pathways most related to cardiovascular disease were found,arachidonic acid metabolism,NF-κB signaling pathway,PI3K-Akt signaling pathway,insulin resistance,calcium signaling pathway and VEGF signaling pathway.CONCLUSION In this study,it is found that Gei Herba plays a role in the treatment of cardiovascular diseases mainly through inflammation,insulin resistance and regulating angiogenesis,which provides a scientific basis for its research direction and clinical application in the treatment of cardiovascular diseases.