基于网络药理学及分子对接探讨柴胡注射液退热的分子机制  

Exploration of the molecular mechanism of Chaihu Injection in allaying the fever based on network pharmacology and molecular docking

作　　者：张雨洁[1] 胡珊珊 史元元 朱青梅[1] 李东锋[1] ZHANG Yujie;HU Shanshan;SHI Yuanyuan;ZHU Qingmei;LI Dongfeng(Department of Pharmacy,the First Affiliated Hospital of Xinjiang Medical University,Xinjiang,Urumqi 830011,China)

机构地区：[1]新疆医科大学第一附属医院药学部,新疆乌鲁木齐830011

出　　处：《中国医药科学》2024年第5期63-67,共5页China Medicine And Pharmacy

基　　金：新疆维吾尔自治区药学会科研基金资助项目(YXH202115)。

摘　　要：目的采用网络药理学方法及分子对接研究柴胡注射液(CI)退热作用的潜在机制。方法使用中药系统药理学数据库和分析平台(TCMSP)检索、文献补充获取柴胡的活性成分、潜在靶点。借助GeneCards、DurgBank以及人类在线孟德尔遗传数据库(OMMI)数据库检索发热相关靶点。运用STRING数据库将交集靶点行蛋白质-蛋白质相互作用(PPI)分析;在Cytoscape中建立“柴胡注射液-活性成分-靶点基因-发热”的网络;利用David数据库行基因本体(GO)、京都基因与基因组百科全书(KEGG)信号通路分析;最后使用AutoDock Vina模拟分子对接。结果柴胡共有活性成分17个,作用靶点210个,发热靶点1208个,交集靶点102个。GO条目747个,涉及对外来刺激的反应、炎症反应、细胞对肿瘤坏死因子的反应、对脂多糖反应等生物学过程。KEGG通路156条,涉及AGE-RAGE、TNF、IL-17等信号通路。分子对接中成分与靶点可较好结合。结论CI通过多成分、作用于多靶点和途径对发热产生治疗作用。Objective To study the potential mechanism of the antipyretic effect of Chaihu Injection(CI)using network pharmacology methods and molecular docking.Methods The traditional Chinese medicine systems pharmacology database and analysis platform(TCMSP)and supplement literature were used to search to obtain the active ingredients and potential targets of bupleurum chinense.GeneCards,DurgBank,and the online Mendelian inheritance in man(OMMI)databases were used to search for fever-related targets.The proteinprotein interaction(PPI)analysis was performed on the intersection targets using STRING database.A network of"Chaihu injection-active ingredients-target genes-fever"was established in Cytoscape.The David database was used to conduct the signaling pathway analysis of gene ontology(GO)and the Kyoto encyclopedia of genes and Genomes(KEGG).Finally,AutoDock Vina was used to simulate molecular docking.Results There were a total of 17 active ingredients,210 action targets,1208 fever targets,and 102 intersection targets in Chaihu.There were 747 GO entries,involving biological processes such as response to external stimuli,inflammatory response,cell response to tumor necrosis factor,and lipopolysaccharide response.There were 156 KEGG pathways,involving AGE-RAGE,TNF,IL-17,and other signaling pathways.The components and targets in molecular docking could be well combined.Conclusion Chaihu Injection has a therapeutic effect on fever due to its multiple components,targets,and pathways.

关 键 词：柴胡注射液 发热 网络药理 分子对接 PTGS2 TP53 

分 类 号：R285[医药卫生—中药学]