| 摘要: |
| 目的：利用网络药理学及分子对接探讨重连口服液治疗流行性感冒的作用机制。方法：通过TCMSP、PubChem、Swiss Target Prediction平台以及相关文献获取重连口服液所含中药的活性成分及对应靶点;通过DisGeNET、DrugBank、Herb数据平台获得流感相关靶点;将有效成分的靶点映射到流感靶点,得到交集靶点即为重连口服液抗流感的潜在靶点;利用Cytoscape软件和String数据库建立化合物-靶点网络及靶蛋白互作（PPI）网络;通过R语言clusterProfiler工具包对核心靶点进行基因本体（GO）功能及京都基因与基因组百科全书（KEGG）通路富集分析。结果：根据筛选条件获取160个活性成分,59个潜在靶点;经网络拓扑分析筛选出重连口服液前5位重要成分为：槲皮素、木犀草素、山柰酚、汉黄芩素、β-谷甾醇,2个重要靶蛋白转录因子P65（RELA）、丝裂原活化蛋白激酶14（MAPK14）。通过分子对接显示5个重要成分与RELA、MAPK14结合能均＜-5.0 kcal/mol。GO富集分析发现重连口服液作用的生物途径与调节脂多糖、细菌源分子等有关系;KEGG通路富集分析表明重连口服液治疗流感涉及IL-17信号通路、TNF信号通路等。结论：重连口服液以多种成分通过调控RELA、MAPK14等靶蛋白,作用于多种生物途径以抑制病毒的复制,减轻炎症反应,调节机体免疫,调控氧化应激等,从而起到抗流感的治疗作用。 |
| 关键词: 重连口服液 流行性感冒 作用机制 网络药理学 分子对接 |
| DOI： |
|
|
| Mechanism of action of Chonglian oral solution in treatment of influenza：A study based on network pharmacology and molecular docking |
| WANG Xiaole,LI Zegeng,TONG Jiabing,LI Minghui |
| (The First Affiliated Hospital of Anhui University of Chinese Medicine,Hefei 230601,Anhui,China;Institute of Respiratory Disease Prevention and Treatment of Traditional Chinese Medicine,Anhui Academy of Chinese Medicine,Hefei 230038,Anhui,China;School of Pharmacy,Ningxia Medical University,Yinchuan 750004,Ningxia,China) |
| Abstract: |
| Objective：To investigate the mechanism of action of Chonglian oral solution in the treatment of influenza based on network pharmacology and molecular docking.Methods：TCMSP,PubChem,and Swiss Target Prediction platforms and related articles were used to obtain the active components of the traditional Chinese medicine drugs in Chonglian oral solution and their corresponding targets,and DisGeNET,DrugBank,and Herb data platforms were used to obtain the targets of influenza.The targets of the effective constituents were mapped to the targets of influenza,and the intersecting targets obtained were the potential targets for Chonglian oral solution in the treatment of influenza.Cytoscape software and String database were used to establish a compound-target network and a protein-protein interaction network,and R language clusterProfiler package was used to perform gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses of core targets.Results：A total of 160 active components and 59 potential targets were obtained based on screening conditions.Network topology analysis showed that quercetin,luteolin,kaempferol,wogonin,and beta-sitosterol were the top 5 important components of Chonglian oral solution,and transcription factor P65 (RELA) and mitogen-activated protein kinase 14 (MAPK14) were 2 important target proteins.Molecular docking showed that the 5 important components had a binding energy of <-5.0 kcal/mol to RELA and MAPK14.GO enrichment analysis showed that the biological pathways of Chonglian oral solution were associated with the regulation of lipopolysaccharide and bacterial source molecules,and KEGG enrichment analysis showed that the interleukin-17 signaling pathway and the tumor necrosis factor signaling pathway were involved in the treatment of influenza by Chonglian oral solution.Conclusion：Chonglian oral solution regulates the target proteins such as RELA and MAPK14 through multiple components and acts on multiple biological pathways to inhibit viral replication,alleviate inflammatory response,and regulate immunity and oxidative stress,thereby exerting a therapeutic effect on influenza. |
| Key words: Chonglian oral solution influenza mechanism of action network pharmacology molecular docking |
