| 摘要: |
| 目的：利用网络药理学和分子对接技术探讨抑痰丸治疗医院获得性肺炎（HAP）的作用机制。方法：利用TCMSP、BATMAN-TCM数据库筛选抑痰丸的有效成分及作用靶点,从GeneCards、PharmGkb、DrugBank数据库获取HAP相关靶点,使用Venny 2.1.0平台筛选药物与疾病作用的交集靶点,采用Cytoscape软件绘制化学成分-靶点-通路-疾病交互网络,利用 STRING数据库构建蛋白质-蛋白质相互作用(PPI)网络;将所获得的交集靶点进行基因本体（GO）功能和京都基因与基因组百科全书（KEGG）通路分析,利用AutoDockTools软件对抑痰丸核心活性成分及HAP关键靶点进行分子对接。结果：获得抑痰丸化学成分146种,抑痰丸药物靶点1824个,HAP疾病相关靶点132个,抑痰丸-HAP共同靶点44个。抑痰丸主要活性成分包括麻黄碱、贝壳杉烯、胸腺嘧啶、羟基芜花素、泻根醇酸、贝母素等。治疗HAP的关键靶点包括白蛋白、肿瘤坏死因子（TNF）、白细胞介素-6（IL-6）、白细胞介素-1β（IL-1β）、重组人趋化因子8、基质金属肽酶9（MMP9）、Toll样受体4、C反应蛋白（CRP）等,主要涉及调控细胞凋亡及增殖、抗炎和免疫等生物过程及炎症及免疫等通路。分子对接结果显示抑痰丸中麻黄碱与白细胞介素-10、白细胞介素-2、TNF、IL-6,胸腺嘧啶与前列腺素内过氧化物合成酶2（PTGS2）、CRP、IL-1β、TNF,黄芩素与MMP9、PTGS2,β谷甾醇与PTGS2均具有较好的结合能力。结论：抑痰丸通过多成分-多靶点-多通路治疗HAP,为更加深入研究抑痰丸的药效基础和实验研究提供理论依据。 |
| 关键词: 医院获得性肺炎 抑痰丸 网络药理学 分子对接 作用机制 |
| DOI： |
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| Mechanism of action of Yitan pills in treatment of hospital-acquired pneumonia：A study based on network pharmacology and molecular docking |
| LIU Xiaoming,KUANG Yingyan,ZHAO Beibei |
| (Baoan Hospital of Traditional Chinese Medicine,Shenzhen 518101,Guangdong,China) |
| Abstract: |
| Objective：To investigate the mechanism of action of Yitan pills in the treatment of hospital-acquired pneumonia (HAP) based on network pharmacology and molecular docking techniques.Methods：TCMSP and BATMAN-TCM databases were used to screen for the effective constituents and action targets of Yitan pills,and GeneCards,PharmGkb,and DrugBank databases were used to obtain HAP-related targets.Venny 2.1.0 platform was used to obtain the intersecting targets of the drug and the disease;Cytoscape software was used to construct a chemical component-target-pathway-disease interaction network;STRING database was used to establish a protein-protein interaction network;gene ontology functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis were performed for the intersecting targets obtained;AutoDockTools software was used to perform molecular docking between the core active components of Yitan pills and the key targets of HAP.Results：There were 146 chemical components of Yitan pills,1824 drug targets of Yitan pills,132 targets associated with HAP,and 44 common targets of Yitan pills and HAP.The main active components of Yitan pills included ephedrine,kaurene,thymine,hydroxygenkwanin,bryonolic acid,and peiminine.The key targets involved in the treatment of HAP included tumor necrosis factor (TNF),interleukin-6 (IL-6),interleukin-1β (IL-1β),recombinant human C-C motif chemokine 8,matrix metalloproteinase-9 (MMP9),Toll-like receptor 4,and C-reactive protein (CRP),which mainly involved the biological processes such as regulation of cell apoptosis and proliferation,anti-inflammation,and immunity and the pathways such as inflammation and immunity.Molecular docking results showed that ephedrine in Yitan pills showed a good binding ability to interleukin-10,interleukin-2,TNF,and IL-6;thymine showed a good binding ability to prostaglandin endoperoxide synthase 2 (PTGS2),CRP,IL-1β,and TNF;baicalein showed a good binding ability to MMP9 and PTGS2;β-sitosterol showed a good binding ability to PTGS2.Conclusion：Yitan pills exert a therapeutic effect on HAP through multiple components,targets,and pathways,which provides a theoretical basis for in-depth research on the pharmacodyamic basis of Yitan pills and related experimental studies. |
| Key words: hospital-acquired pneumonia Yitan pills network pharmacology molecular docking mechanism of action |
