[1]汪宗清 侯卫 聂红科 宋娜 王兴强 汤小虎彭江云.基于网络药理学和分子对接探讨温阳通络方治疗类风湿关节炎的作用机制[J].陕西中医药大学学报,2021,44(05):120-129.[doi:10.13424/j.cnki.jsctcm.2021.05.024]
　WANG Zongqing HOU Wei NIE Hongke SONG NaWANG Xingqiang TANG XiaohuPENG Jiangyun.Discussion on Wenyang Tongluo Recipe Mechanism of Rheumatoid Arthritis Treatment Based on Network Pharmacology and Molecular Docking[J].Journal of Shaanxi University of Traditional Chinese Medicine,2021,44(05):120-129.[doi:10.13424/j.cnki.jsctcm.2021.05.024]
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基于网络药理学和分子对接探讨温阳通络方治疗类风湿关节炎的作用机制
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《陕西中医药大学学报》[ISSN:2096-1340/CN:61-1501/R]

卷:
44
期数:
2021年05期
页码:
120-129
栏目:
出版日期:
2021-09-30

文章信息/Info

Title:
Discussion on Wenyang Tongluo Recipe Mechanism of Rheumatoid Arthritis Treatment Based on Network Pharmacology and Molecular Docking
文章编号:
2096-1340(2021)05-0120-10
作者:
汪宗清1 侯卫1 聂红科1 宋娜2 王兴强2 汤小虎1; 2彭江云1; 2
1.云南中医药大学第一附属医院,云南 昆明 650032;
2.云南中医药大学,云南 昆明 650500
Author(s):
WANG Zongqing1 HOU Wei1 NIE Hongke1 SONG Na2WANG Xingqiang2 TANG Xiaohu1; 2PENG Jiangyun1; 2
1.The First Affiliated Hospital of Yunnan University of Traditional Chinese Medicine,Kunming 650032,China;
2.Yunnan University of Traditional Chinese Medicine,Kunming 650500,China
关键词:
温阳通络方; 类风湿关节炎; 网络药理学; 分子对接
Keywords:
Wenyang Tongluo recipe;  Rheumatoid arthritis;  Network pharmacology; Molecular docking
分类号:
R285
DOI:
10.13424/j.cnki.jsctcm.2021.05.024
文献标志码:
A
摘要:
目的 基于网络药理学和分子对接探讨温阳通络方治疗类风湿关节炎（RA）的作用机制。方法 利用TCMSP数据库挖掘温阳通络方中的中药所含化学成分及作用靶点并经Uniprot数据库标准化，通过GeneCards数据库获得RA相关基因，筛选出共同靶点，运用Cytoscape3.7.2软件构建活性成分关键靶点网络，STRING数据库下载蛋白蛋白相互作用数据，筛选相互作用图的核心靶点，利用R语言clusterProfiler包进行GO功能和KEGG通路富集分析。据化合物和蛋白的相关节点参数进行排序，对核心蛋白和活性成分进行分子对接，以及与RA临床常用治疗药物进行比较，验证网络分析结果。结果 筛选得到119个化合物及相应靶点383个，关键成分包括槲皮素、木犀草素、山柰酚等，关键靶点包括白介素6/1β、单核细胞趋化蛋白1等，与疾病靶点相映射后得到57个。GO功能富集分析，包括生物学过程1399条，分子功能60条，细胞组成22条；KEGG通路富集分析显示123条通路，主要涉及糖尿病并发症的AGE-RAGE信号通路、肿瘤坏死因子信号通路、IL-17信号通路等。分子对接表明温阳通络方关键药效分子与核心靶点有良好的结合能力，与阳性对照药物甲氨蝶呤片、来氟米特片等无明显差距，说明预测结果具有一定的可靠性。结论 温阳通络方治疗RA具有多成分、多靶点和多途径的特点，为进一步深入研究其作用机制奠定了基础。
Abstract:
Objective To explore the mechanism of Wenyang Tongluo Recipe in the treatment of rheumatoid arthritis (RA) based on network pharmacology and molecular docking.Methods TCMSP database was used to mine the chemical components and action targets of traditional Chinese medicine in Wenyang Tongluo formula,which were standardized by Uniprot database.RA related genes were obtained through genecards database,and the common targets were screened.The active component key target network was constructed by Cytoscape 3.7.2 software,and the proteinprotein interaction data were downloaded from STRING database,The core targets of the interaction map were screened,and the go function and KEGG pathway enrichment were analyzed by using the R language clusterProfiler package.According to the relevant node parameters of compounds and proteins,the molecular docking of core proteins and active components was carried out,and compared with commonly used clinical therapeutic drugs for RA to verify the results of network analysis.Results 119 compounds and 383 corresponding targets were screened.The key components included quercetin,luteolin and kaempferol,and the key targets included interleukin 6/1β、 Monocyte chemoattractant protein 1,etc.After mapping with disease targets,57 were obtained.Go function enrichment analysis,including 1399 biological processes,60 molecular functions and 22 cell composition; KEGG pathway enrichment analysis revealed 123 pathways,mainly involving AGERAGE signaling pathway,tumor necrosis factor signaling pathway and IL-17 signaling pathway in diabetic complications.Molecular docking shows that the key pharmacodynamic molecules of Wenyang Tongluo recipe have good binding ability with the core target,and there is no obvious difference with the positive control drugs methotrexate tablets and leflunomide tablets,indicating that the prediction results are reliable.Conclusion Wenyang Tongluo recipe has the characteristics of multicomponent,multitarget and multichannel in the treatment of RA,which lays a foundation for further study of its mechanism.

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备注/Memo

备注/Memo:
基金项目：国家中医药管理局国家中医临床研究基地（云南）建设项目：（类风湿关节炎）;中医药行业科研专项项目(201507001-07);国家自然科学基金项目(81960863);云南省名医专项(YNER-MY2018-045)；云南省中西医风湿病研究所课题(2017NS165)
更新日期/Last Update: 2021-09-23