基于网络药理学和分子对接探讨补肺温金汤防治肺尘埃沉着病的潜在作用机制

Molecular Mechanism of Bufei Wenjin Decoction in the Prevention and Treatment of Pneumoconiosis Based on Network Pharmacology and Molecular Docking

目的:运用网络药理学和分子对接技术探讨补肺温金汤防治肺尘埃沉着病的潜在作用机制。方法:首先在TCMSP数据库、Pubchem数据库及Swiss Target Prediction检索补肺温金汤各个药物的主要有效作用成分及响应靶点,借助Gene Cards、Pharm GKB数据库,以“Pneumoconiosis”为关键词搜索肺尘埃沉着病的关键靶点。利用Venny网站,对补肺温金汤与疾病取交集后使用STRING数据库构建蛋白互作图;利用Cytoscape 3.7.2软件进行参苓白术散—化学成分—疾病靶点网络构建,筛选出补肺温金汤的关键化学成分。再通过R语言对共同基因进行GO分析和KEGG通路分析;最后加以分子对接验证。结果:共筛选得到补肺温金汤防治肺尘埃沉着病的主要化学成分89个,253个药物相关靶点,补肺温金汤与肺尘埃沉着病共同核心靶点共24个;KEGG富集分析包含99条信号通路。分子对接结果显示出木犀草素与IL-6、TNF有良好的对接活性。结论:网络药理学分析表明,补肺温金汤防治肺尘埃沉着病可能通过木犀草素等有效成分,作用于IL-6、TNF等多个靶点,干预C型凝集素受体信号通路、IL-17信号通路、T细胞受体信号通路等多个信号通路和多种疾病的调节,达到防治肺尘埃沉着病的目的,为进一步的治疗提供理论依据。

Objective:To explore the potential mechanism of Bufei Wenjin Decoction in the prevention and treatment of pneumoconiosis by using the research methods of network pharmacology and molecular docking.Methods:Firstly,the main effective components and response targets of Bufei Wenjin Decoction were searched in TCMSP database,PubChem database and Swiss Target Prediction.With the help of Gene Cards and Pharm GKB database,the key targets of pneumoconiosis were searched with“pneumoconiosis”as the keyword.Using Venny website,after taking the intersection of Bufei Wenjin decoction,the protein interaction map was constructed by using STRING database.The key chemical components of Bufei Wenjin Decoction were screened by using Cytoscape 3.7.2 software to construct Shenling Baizhu Powder chemical component disease target network.Then the common genes were analyzed by R language,including gene ontology(GO) analysis and Kyoto Encyclopedia of genes and genomes(KEGG) pathway analysis;finally,it is verified by molecular docking.Results:A total of 89 main chemical components and 253 drug-related targets of Bufei Wenjin Decoction for the prevention and treatment of pneumoconiosis were screened,and 24 common core targets of Bufei Wenjin Decoction and pneumoconiosis were selected;KEGG enrichment analysis included 99 signal pathways.The molecular docking results showed that luteolin had good docking activity with IL-6 and TNF,which was consistent with the predicted results.Conclusion:Through the screening of network pharmacology,Bufei Wenjin Decoction for the prevention and treatment of pneumoconiosis may act on multiple targets such as IL-6 and TNF through effective components such as luteolin,interfere with multiple signal pathways such as type C lectin receptor signal pathway,IL-17 signal pathway and T cell receptor signal pathway and the regulation of various diseases,so as to achieve the purpose of preventing and treating pneumoconiosis,to provide a theoretical basis for further treatment.