基于网络药理学的咳速停糖浆治疗上呼吸道感染作用机制研究OA
Mechanism of Kesuting Syrup in the Treatment of Upper Respiratory Tract Infection Based on Network Pharmacology and Molecular Docking
目的:基于网络药理学方法,探讨咳速停糖浆治疗上呼吸道感染的作用机制.方法:通过中药系统药理学数据库与分析平台筛选、Swiss Target Prediction平台预测及文献数据挖掘,获取咳速停糖浆的活性成分及其潜在作用靶点;通过 DrugBank、GeneCards和OMIM数据库检索上呼吸道感染的相关靶点.采用STRING平台进行药物-疾病交集靶点的蛋白质-蛋白质相互作用分析,采用Cytoscape软件构建药物-疾病-靶点相关网络图,使用R语言进行基因本体(GO)功能富集分析和京都基因与基因组百科全书(KEGG)通路富集分析,通过AutoDockTools软件进行分子对接验证.结果:筛选得到咳速停糖浆活性成分75 种、预测靶点579 个,上呼吸道感染相关靶点 544 个,两者交集靶点 39 个.GO功能富集分析显示,潜在靶点主要定位于内膜系统、细胞外间隙等细胞组分,通过信号受体活性、分子传感器活性等分子功能,参与细胞对化学刺激的响应及含氧化合物反应等生物过程.KEGG通路富集分析表明,涉及流体剪切应力与动脉粥样硬化、环磷酸腺苷信号通路、钙离子信号通路及白细胞介素(IL)17 信号通路等 55 条关键信号通路.分子对接结果显示,活性成分槲皮素、木犀草素、山柰酚和 β-谷甾醇与靶点肿瘤坏死因子、IL-6、IL-1β、前列腺素内过氧化物合酶 2 等的结合能较低,对接效果良好.结论:本研究初步揭示了咳速停糖浆治疗上呼吸道感染的作用机制,为该药的临床应用和后续机制研究提供了思路.
OBJECTIVE:To explore the mechanism of Kesuting syrup in the treatment of upper respiratory tract infection based on network pharmacology.METHODS:The active components and potential targets of Kesuting syrup were identified through screening the traditional Chinese medicine systems pharmacology database and analysis platform database,predictions from the Swiss Target Prediction platform,and literature data mining.Relevant targets associated with upper respiratory tract infections were identified through database searches in DrugBank,GeneCards,and OMIM.Protein-protein interaction analysis of drug-disease intersection targets was performed by using the STRING platform.Cytoscape software was used to construct the drug-disease-targets related network diagram.Gene ontology(GO)functional enrichment analysis and Kyoto encyclopedia of genes and genomes(KEGG)pathway enrichment analysis were conducted by using the R programming language.Molecular docking verification was performed through the AutoDockTools software.RESULTS:A total of 75 active components of Kesuting syrup were screened out,and 579 predicted targets were obtained.There were 544 targets related to upper respiratory tract infection,and 39 intersection targets were observed.GO enrichment analysis showed that the potential targets were mainly localized in cellular components such as the endomembrane system and extracellular space,and were involved in biological processes including cellular response to chemical stimulus and response to oxygen-containing compound via molecular functions such as signaling receptor activity and molecular transducer activity.KEGG pathway enrichment analysis revealed significant enrichment in 55 critical signaling pathways,including fluid shear stress and atherosclerosis,cAMP signaling pathway,calcium signaling pathway,and interleukin(IL)-17 signaling pathway.The molecular docking results showed that the active components quercetin,luteolin,kaempferol and β-sitosterol had low binding energy with target tumor necrosis factors,IL-6,IL-1β,prostaglandin endoperoxide synthase 2,the docking effect was good.CONCLUSIONS:This study initially reveals the mechanism of Kesuting syrup in the treatment of upper respiratory tract infection,and provides ideas for clinical application and subsequent mechanism research of Kesuting syrup.
李嘉琪;韩梦晗;吴嘉瑞;王雪;苏雪纯;周纪颖;杨思昀;柴克燕;乔川琪;王郝嘉;赵彤
北京中医药大学中药学院,北京 100029北京中医药大学中药学院,北京 100029北京中医药大学中药学院,北京 100029北京中医药大学中药学院,北京 100029北京中医药大学中药学院,北京 100029北京中医药大学中药学院,北京 100029北京中医药大学中药学院,北京 100029北京中医药大学中药学院,北京 100029北京中医药大学中药学院,北京 100029北京中医药大学中药学院,北京 100029北京中医药大学中药学院,北京 100029
医药卫生
咳速停糖浆上呼吸道感染网络药理学分子对接
Kesuting syrupUpper respiratory tract infectionNetwork pharmacologyMolecular docking
《中国医院用药评价与分析》 2026 (3)
282-287,6
国家中医药管理局高水平重点学科建设项目-临床中药学(No.zyyzdxk-2023257)
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