【摘要】 目的 基于网络药理学和分子对接探讨五味宽筋汤治疗类风湿性关节炎(rheumatoid arthritis, RA)的潜在活性成分及作用机制。方法 利用Herb、中国知网、PubChem和SwissTargetPrediction数据库获得五味宽筋汤潜在活性成分及靶点,通过GeneCards等数据库搜集RA的疾病靶点。利用Venny 2.1.0平台制作五味宽筋汤活性成分和RA的交集靶点Venn图,利用Cytoscape 3.10.0软件构建“药物-成分-靶点-疾病”网络。通过STRING数据库构建蛋白质互作网络,利用DAVID数据库进行基因本体论(Gene Ontology, GO)和京都基因与基因组百科全书(Kyoto Encyclopedia of Genes and Genomes,KEGG)富集分析识别核心靶点及关键通路。通过分子对接验证五味宽筋汤主要活性成分与核心靶点的结合能力。结果 共筛选出96个五味宽筋汤活性成分、1 268个RA相关靶点、198个药物与疾病交集靶点。五味宽筋汤主要活性成分为紫丁香苷、没食子酸、木犀草素、山奈酚、柯里拉京和龙胆苦苷,核心靶点包括IL-6、GAPDH、SRC、EGFR、CASP3和MAPK3,主要涉及MAPK、PI3K-Akt、HIF-1等信号通路。分子对接技术验证五味宽筋汤主要活性成分与RA核心靶点具有良好的结合能力。结论 五味宽筋汤治疗RA具有多成分、多靶点和多通路的特点,可以通过多种途径协同缓解炎症反应。更多还原

【Abstract】 Objective To explore the active components and mechanism of Wuwei Kuanjin Decoction in the treatment of rheumatoid arthritis(RA) based on network pharmacology and molecular docking. Methods The potential active components of Wuwei Kuanjin Decoction and their targets were obtained from Herb, CNKI, PubChem and SwissTargetPrediction databases. The disease targets of RA were collected from databases such as GeneCards. A Venn diagram of the intersection targets between Wuwei Kuanjin Decoction active components and RA was generated using the Venny 2.1.0 platform. The "drugcomponent-target-disease" network was constructed using Cytoscape 3.10.0 software. The protein-protein interaction(PPI) network was constructed using the STRING database. Gene Ontology(GO) and Kyoto Encyclopedia of Genes and Genomes(KEGG) enrichment analyses were performed via the DAVID database to identify core targets and key pathways. Molecular docking was used to validate the interactions between active components and core targets. Results A total of 96 active components in Wuwei Kuanjin Decoction, 1 268 RArelated targets, and 198 intersection targets between the drug and disease were screened. The main active ingredients of Wuwei Kuanjin Decoction were syringin, gallic acid, luteolin, kaempferol, corilagin, and gentiopicroside. The core targets included IL-6, GAPDH, SRC, EGFR, CASP3 and MAPK3. Main pathways involved MAPK, PI3K-Akt, HIF-1 and other signaling pathways. Molecular docking verified that the main active components of Wuwei Kuanjin Decoction exhibited good binding affinity with core RA targets.Conclusion Wuwei Kuanjin Decoction treats RA through multiple components, targets, and pathways, and it synergistically alleviate inflammatory responses via various mechanisms.更多还原