| 摘要: |
| 目的：利用网络药理学和分子对接技术探究小柴胡汤治疗支原体肺炎的作用机制。方法：借助TCMSP数据库、PubChem数据库、UniProt数据库检索小柴胡汤的化学成分和潜在作用靶点，利用GeneCards、CTD、DrugBank、OMIM数据库获得支原体肺炎的疾病靶点，把药物靶点和疾病靶点取交集，即为小柴胡汤治疗支原体肺炎的交集靶点。在STRING平台进行蛋白质-蛋白质相互作用（PPI）分析，通过DAVID数据库进行基因本体（GO）功能、京都基因与基因组百科全书（KEGG）通路富集分析。采用CytoScape 3.9.1软件构建可视化网络。对关键活性成分和关键靶点进行分子对接技术验证。结果：共得到141个药物活性化学成分，277个药物作用靶点，664个疾病靶点，89个交集靶点，GO功能富集分析后得到生物过程（BP）条目335个，细胞组分（CC）条目26个，分子功能（MF）条目60个，KEGG通路富集分析得到138条信号通路。分子对接结果显示，主要有效活性成分与关键靶点有较高的结合性，结合能均<-5.0 kcal/mol。结论：小柴胡汤治疗支原体肺炎的关键成分为槲皮素、汉黄芩素、山柰酚、1-甲氧基菜豆素、黄芩素、柚皮素、刺槐素、异鼠李素等，核心作用靶点为蛋白激酶（AKT1）、肿瘤坏子死因子（TNF）、应激活化蛋白激酶（JUN）、肿瘤抑制蛋白53（TP53）、白细胞介素-6（IL-6）等，主要与癌症、糖基化终末产物-糖基化终末产物受体（AGE-RAGE）、白细胞介素-17（IL-17）、TNF、辅助性T细胞17（Th17）细胞分化等信号通路发挥免疫调节、调控炎症反应有关。 |
| 关键词: 支原体肺炎 肺系疫病 小柴胡汤 网络药理学 分子对接 |
| DOI： |
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| Network pharmacology and molecular docking reveal the mechanism of Xiaochaihu decoction in treating mycoplasma pneumonia and its association with pulmonary epidemic |
| JIANG Yingjie,CUI Yinghai,LI Dinglei |
| (Liaoning University of Traditional Chinese Medicine，Shenyang 110031，Liaoning，China;The Second Affiliated Hospital of Liaoning University of Traditional Chinese Medicine，Shenyang 110031，Liaoning，China) |
| Abstract: |
| Objective: To investigate the mechanism of action of Xiaochaihu decoction in the treatment of mycoplasma pneumonia based on network pharmacology and molecular docking.Methods: TCMSP，PubChem，and UniProt databases were searched to obtain the chemical components and potential action targets of Xiaochaihu decoction，and GeneCards，CTD，DrugBank，and OMIM databases were used to obtain the disease targets of mycoplasma pneumonia.The targets of the drug were intersected with the disease targets to obtain the intersecting targets of Xiaochaihu decoction in the treatment of mycoplasma pneumonia.STRING platform was used to perform protein-protein interaction analysis，and DAVID database was used to perform gene ontology (GO) functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis.CytoScape 3.9.1 was used to construct a visualized network.Molecular docking validation was performed for the key active components and the key targets.Results: The above analyses obtained 141 active components and 277 action targets for the drug and 664 targets for the disease，and there were 89 intersecting targets.The GO functional enrichment analysis obtained 335 biological process terms，26 cellular component terms，and 60 molecular function terms，and the KEGG pathway enrichment analysis obtained 138 signaling pathways.Molecular docking showed a relatively high binding activity between the effective constituents and the key targets，with a binding energy of <-5.0 kcal/mol.Conclusion: The key components of Xiaochaihu decoction in the treatment of mycoplasma pneumonia include quercetin，wogonin，kaempferol，1-methoxyphaseollidin，baicalein，naringenin，acacetin，and isorhamnetin，and the core action targets include AKT1，TNF，JUN，TP53，and IL-6.Xiaochaihu decoction exerts a regulatory effect on immune function and inflammatory response mainly through the AGE-RAGE signaling pathway，the IL-17 signaling pathway，the TNF signaling pathway，and the Th17 cell differentiation signaling pathway. |
| Key words: mycoplasma pneumonia epidemic diseases of the lung system Xiaochaihu decoction network pharmacology molecular docking |
