哈尔滨商业大学学报（自然科学版）2023，Vol.39Issue(6)：643-652,675,11.
大秦艽汤治疗类风湿关节炎:可能的分子机制和生物研究
Exploring mechanism of Daqin Gentiana Decoction in treating rheumatoid arthritis based on network pharmacology and molecular docking
摘要
Abstract
To study and explore the relevant targets of Daqin Gentiana Decoction in the treatment of rheumatoid arthritis(RA)through network pharmacology and molecular docking methods,and to explore the mechanism of action in the treatment of RA.The effective chemical components of Daqin Gentiana Decoction were retrieved using the systems pharmacology database and analysis platform of traditional Chinese medicine(TCMSP),and the related targets of RA were retrieved through online human mendelian genetic database(OMIM),gene cards,drug bank,and DisGeNET database.The String database was used to obtain network construction of related protein interactions,and the Cytoscape 3.9.1 software was imported to obtain the drug active ingredient disease action target network diagram.The GO function enrichment and KEGG pathway analysis of treatment targets were performed,and AutoDockVina molecular docking validation was performed.A total of 272 active ingredients and 408 effective related targets were obtained,as well as 5 875 RA disease targets.By matching the drug with the disease targets,301 intersecting target proteins were obtained.GO enrichment analysis showed that there were a total of 1 462 GO entries,119 cell composition(CC)entries,245 molecular function(MF)entries,and 1 098 biological process(BP)entries;KEGG pathway enrichment analysis,mainly in lipid,cholesterol metabolism,cancer and atherosclerosis,AGE-RAGE signaling pathway,HIF-1 signaling pathway,PI3K-AKT signaling pathway,etc;molecular docking results showed that the lowest binding energy of kaempferol with HSP90AA1,MAPK3 and STAT3 was low,and kaempferol with HSP90AA1 was the stablest.Based on network pharmacology and molecular docking,it has been proved that Daqin Gentiana Decoction mainly regulates inflammatory factors,hypoxia response,cell apoptosis,and related functions through target genes such as STAT3,MAPK3,HSP90AA1,and MAPK1,and play a therapeutic role in rheumatoid arthritis.关键词
大秦艽汤/类风湿关节炎/网络药理学/分子对接/作用机制Key words
Daqin Gentiana Decoction/rheumatoid arthritis/network pharmacology/molecular docking/mechanism of action分类
医药卫生引用本文复制引用
郑若男,齐笑笑,李建辉,吕雪姣,姜颖..大秦艽汤治疗类风湿关节炎:可能的分子机制和生物研究[J].哈尔滨商业大学学报（自然科学版）,2023,39(6):643-652,675,11.基金项目
黑龙江省博士后科研启动金(LBH-Q21188) （LBH-Q21188）
