| 摘要: |
| 目的:通过网络药理学及分子对接技术探讨清感冬饮治疗流行性感冒（简称流感）的作用机制。方法:查询TCMSP、ETCM及相关文献获取清感冬饮的药物成分，在Swiss Target Prediction预测筛选后药物成分的作用靶点；运用Genecards及OMIM获取流感的疾病靶点，利用Venny 2.1获取清感冬饮治疗流感的作用靶点。使用STRING平台及Cytoscape软件构建蛋白质相互作用（PPI）网络，利用Metascape进行GO富集分析和KEGG信号通路分析。使用Cytoscape软件构建有效成分-主要靶点网络图。利用PubChem、PDB及PyMoL、AutoDock软件进行分子对接。结果:清感冬饮中的124 个有效成分通过多个通路直接作用于109 个疾病靶点治疗流感，其中槲皮素、木樨草素、山柰酚、异鼠李素、甘乌内酯是核心成分，EGFR、APP、SRC、MMP9、AKT1、PTK2、PIK3R1是至关重要的靶点。GO富集分析发现清感冬饮主要参与细胞迁移的正向调节、对外界刺激反应的正向调节、激酶活性的正向调节等生物进程，膜侧、囊腔、膜筏等细胞组分，醇基团为受体的磷酸转移酶活性、激酶结合、磷酸酶结合等分子功能。KEGG分析结果显示清感冬饮主要参与甲型流感、MAPK、PI3K/Akt等信号通路。分子对接结果表明核心成分与核心靶点结合性较好。结论:清感冬饮主要通过调节甲型流感、MAPK、PI3K/Akt等信号通路的EGFR、MMP9等疾病靶点，干预转移酶活性、炎症反应、氧化应激反应等生物学过程，进而治疗流感。 |
| 关键词: 流行性感冒 清感冬饮 网络药理学 作用机制 分子对接 |
| DOI： |
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| Mechanism of action of Qinggandong decoction in treatment of influenza based on network pharmacology and molecular docking |
| SUN Yuan,GENG Qiang,ZHAO Yu |
| (First Teaching Hospital of Tianjin University of Traditional Chinese Medicine，Tianjin 300193，China) |
| Abstract: |
| Objective：To investigate the mechanism of action of Qinggandong decoction in the treatment of influenza based on network pharmacology and molecular docking.Methods：TCMSP，ETCM，and related articles were searched to obtain the drug components of Qinggandong decoction，and Swiss Target Prediction was used to predict the action targets of the drug components after screening.Genecards and OMIM were used to obtain the disease targets of influenza，and Venny 2.1 was used to obtain the action targets of Qinggandong decoction in the treatment of influenza.STRING platform and Cytoscape software were used to construct a protein-protein interaction (PPI) network，and Metascape was used for gene ontology (GO) enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) signaling pathway analysis.Cytoscape software was used to construct an effective constituent-main target network.PubChem，PDB，PyMoL，and AutoDock were used for molecular docking.Results：The 124 effective constituents of Qinggandong decoction directly acted on 109 disease targets via multiple pathways in the treatment of influenza，among which quercetin，luteolin，kaempferol，isorhamnetin，and glyuranolide were core constituents and EGFR，APP，SRC，MMP9，AKT1，PTK2，and PIK3R1 were important targets.GO enrichment analysis showed that Qinggandong decoction was mainly involved in the positive regulation of cell migration，response to external stimuli，and kinase activity，the cellular components including membrane side，cystic cavity，membrane rafts，and the molecular functions including phosphotransferase activity with alcohol group as receptor，kinase binding，and phosphatase binding.KEGG analysis showed that Qinggandong decoction was mainly involved in the signaling pathways including influenza A，MAPK，and PI3K/Akt.Molecular docking results showed that the core constituents had good binding activity to the core targets.Conclusion：Qinggandong decoction exerts a therapeutic effect on influenza by regulating the disease targets including EGFR and MMP9 in the influenza A，MAPK，and PI3K/Akt signaling pathways and intervening against the biological processes such as transferase activity，inflammatory response，and oxidative stress response. |
| Key words: influenza Qinggandong decoction network pharmacology mechanism of action molecular docking |
