基于网络药理学和分子对接探究麻黄加术汤治疗类风湿关节炎的潜在作用机制

利用网络药理学和分子对接方法探究麻黄加术汤治疗类风湿关节炎的潜在作用机制。通过数据库检索、筛选得到麻黄加术汤主要活性成分及其作用靶点,通过GeneCards、OMIM和Drugbank数据库筛选得到类风湿关节炎疾病靶点,使用STRING数据库和Cytoscape软件构建PPI(protein-protein interaction)网络;使用Metascape数据库对麻黄加术汤治疗类风湿关节炎的作用靶点进行GO(gene ontology)和KEGG(Kyoto encyclopedia of genes and genomes)富集分析;Cytoscape软件构建药物成分-靶点-通路网络;使用AutoDock软件对关键成分和靶点进行分子对接。结果筛选得到麻黄加术汤的潜在活性成分共131个,治疗类风湿关节炎的关键靶点133个,主要成分包括槲皮素、木犀草素、山奈酚等,关键靶点包括IL-6、TNF、TP53、STAT3等。GO和KEGG分析显示生物过程2 250条,细胞成分89条,分子功能152条,富集通路主要涉及AGE-RAGE信号通路、IL-17信号通路和TNF信号通路等。分子对接结果显示Phaseol和甘草酚与AKT1、PTGS2、MAPK1、MAPK8等关键靶点具有较好的结合活性。研究发现麻黄加术汤是通过多成分、多靶点、多通路的作用方式发挥治疗类风湿关节炎的作用,为类风湿关节炎的治疗提供了重要的科学信息。

Potential mechanism of Mahuangjiazhu Decoction in the treatment of rheumatoid arthritis based on network pharmacology combined with molecular docking technology

To explore the potential mechanism of Mahuangjiazhu Decoction in the treatment of rheumatoid arthritis using network pharmacology and molecular docking technology. The main active ingredients of Mahuangjiazhu Decoction and their targets were searched and screened. The targets for rheumatoid arthritis disease were obtained by screening using the GeneCards, OMIM, and Drugbank databases. STRING database and Cytoscape software were used to construct protein-protein interaction networks. Metascape database was used to conduct gene ontology (GO) and Kyoto encyclopedia of genes and genomes (KEGG) enrichment analyses of the target points of Mahuangjiazhu Decoction in the treatment of rheumatoid arthritis. Cytoscape was used to construct a drug components-targets-pathways network. Finally, AutoDock software was used to perform molecular docking of key components and targets. A total of 131 potential active ingredients of Mahuangjiazhu Decoction and 133 key targets for the treatment of rheumatoid arthritis were screened. The main ingredients included quercetin, luteolin, kaempferol, etc. The core targets included IL-6, TNF, TP53, STAT3, etc. GO and KEGG analyses revealed 2 250 biological processes, 89 cell components, and 152 molecular functions. The enrichment pathways mainly involved the AGE-RAGE, IL-17, and TNF signaling pathways. The results of molecular docking showed that phaseol and glycyrrhizin had good binding activity to key targets such as AKT1, PTGS2, MAPK1, and MAPK8. Thus, Mahuangjiazhu Decoction plays a role in the treatment of rheumatoid arthritis through a multi-component, multi-target, and multi-channel action mode, which provides important scientific information for the treatment of rheumatoid arthritis.