基于网络药理学和分子对接探究新风胶囊“异病同治”类风湿关节炎和骨关节炎作用机制  

Exploring the Mechanism of Action of Xinfeng Capsules in Rheumatoid Arthritis and Osteoarthritis by"Treating Different Diseases with the Same" based on Network Pharmacology and M olecular Docking

作　　者：周巧[1,2,4] 刘健 忻凌[3] 郭锦晨 黄旦[3,4] 齐亚军 胡月迪 ZHOU Qiao;LIU Jian;XIN Ling;GUO Jinchen;HUANG Dan;QI Yajun;HU Yuedi(Anhui University of Chinese Medicine,Anhui Hefei 230012,China;The Second Affiliated Hospital of Anhui University of Chinese Medicine,Anhui Hefei 230061,China;The First Affiliated Hospital of Anhui University of Chinese Medicine,Anhui Hefei 230031,China;Institute of Rheumatology,Anhui Academy of Chinese Medical Sciences,Anhui Hefei 230031,China)

机构地区：[1]安徽中医药大学,安徽合肥230012 [2]安徽中医药大学第二附属医院,安徽合肥230061 [3]安徽中医药大学第一附属医院,安徽合肥230031 [4]安徽省中医药科学院风湿病研究所,安徽合肥230031

出　　处：《中医药临床杂志》2023年第10期1965-1973,共9页Clinical Journal of Traditional Chinese Medicine

基　　金：国家自然基金面上项目(82274490);安徽省教育厅项目(2022AH050449);安徽省第12批“115”创新团队(皖人才办[2019]1号);安徽省名中医刘健工作室建设项目(中医药发展秘[2018]11号);安徽省中医药领军人才项目(中医药发展秘[2018]23号);安徽省重点研究和开发计划对外科技合作项目(201904b11020011)。

摘　　要：目的:分析新风胶囊(XFC)“异病同治”类风湿关节炎(RA)和骨关节炎(OA)的分子机制。方法:TCMSP数据库筛选XFC的活性成分及靶点,疾病数据库中筛选RA和OA的靶点,构建药物-成分-靶点网络。构建交集靶点的蛋白互作网络,进行功能富集分析和分子对接。绘制XFC治疗RA和OA信号通路。结果:共鉴定103种化合物和217个靶点,槲皮素、蜈蚣素、山柰酚、谷甾醇α1、芒柄花黄素、雷公藤甲素、豆甾醇、山海棠二萜内酯A等11个化合物与≥30个靶基因相关联,其中9个靶基因(STAT3、MAPK14、NR3C1、JUN、FOS、MYC、TNF、RELA和MAPK1)是网络中的核心靶基因。富集分析表明IL-17、TNF、Th17、Toll和NF-κB信号通路可能是关键信号通路。分子对接表明山海棠二萜内酯A、槲皮素、雷公藤甲素、谷甾醇α1、蜈蚣素与NR3C1、FOS、STAT3、MAPK1和TNF靶点具有良好的结合活性。结论:XFC “异病同治”RA与OA的机制与抗炎、免疫调节、减少骨破坏等相关,具有多系统、多成分、多靶点的作用。Objective:To analyze the molecular mechanism of Xinfeng Capsule(XFC)“treating different diseases with the same treatment”of rheumatoid arthritis(RA)and osteoarthritis(OA).Methods:The active ingredients and targets of XFC were screened in the TCMSP database,and the targets of RA and OA were screened in the disease database to construct a drug-ingredient-target network.Construct a protein interaction network of intersection targets and conduct functional enrichment analysis and molecular docking.Mapping signaling pathways for XFC treatment in RA and OA.Results:A total of 103 compounds and 217 targets were identified,including quercetin,centipedin,kaempferol,sitosterolα1,formononetin,triptolide,stigmasterol,Shanbegonia diterpene lactone A,etc.Eleven compounds were associated with≥30 target genes,of which 9 target genes(STAT3,MAPK14,NR3C1,JUN,FOS,MYC,TNF,RELA,and MAPK1)were core target genes in the network.Enrichment analysis indicated that IL-17,TNF,Th17,Toll,and NF-κB signaling pathways may be key signaling pathways.Molecular docking showed that Begonia diterpene lactone A,quercetin,triptolide,sitosterolα1,and centipedin have good binding activities with NR3C1,FOS,STAT3,MAPK1,and TNF targets.Conclusion:The mechanism of XFC’s“treating different diseases with the same treatment”RA and OA is related to anti-inflammation,immune regulation,reducing bone destruction,etc.,and has multi-system,multicomponent,and multi-target effects.

关 键 词：异病同治 类风湿关节炎 骨关节炎 网络药理学 分子对接 

分 类 号：R259[医药卫生—中西医结合]