| 摘要: |
| 目的：基于网络药理学和分子对接技术探讨小儿退黄汤治疗新生儿黄疸的作用机制。方法：通过TCMSP、SwissTargetPrediction、PharmMapper数据库获取小儿退黄汤的化学成分及其靶点;依托GeneCards 数据库、OMIM数据库、DisGeNET 数据库获取新生儿黄疸的相关靶点;利用STRING数据库获取两者共有靶点，构建蛋白质-蛋白质相互作用（PPI）网络，通过Cytoscape软件可视化;利用DAVID数据库对关键靶点进行基因本体（GO）功能和京都基因与基因组百科全书（KEGG）通路富集分析;使用AutoDock 4.0软件进行分子对接并用PyMOL软件进行可视化分析。结果：共筛选出39个有效成分和170个潜在靶点。小儿退黄汤中的刺槐素、芫花素、木犀草素等活性成分分别作用于肿瘤蛋白P53（TP53）、原癌基因酪氨酸蛋白激酶（SRC）、信号传导和转录激活因子-3（STAT-3）、磷脂酰肌醇3-激酶催化亚基α（PIK3CA）、丝氨酸/苏氨酸蛋白激酶1（AKT1）、磷酸酶及张力蛋白同源基因（PTEN）等多个蛋白，主要通过干预磷脂酰肌醇3激酶-蛋白激酶B（PI3K-Akt）、丝裂原活化蛋白激酶（MAPK）、Janus激酶-信号传导和转录激活因子（JAK-STAT）、Ras、脂质和动脉粥样硬化等信号通路发挥作用。分子对接显示核心成分与关键靶点结合能力良好。结论：本研究初步揭示了小儿退黄汤治疗新生儿黄疸的可能作用机制，即通过多成分、多靶点、多信号通路的作用模式起到治疗作用，为深入开展小儿退黄汤的临床相关研究提供理论基础和研究方向。 |
| 关键词: 新生儿黄疸 小儿退黄汤 网络药理学 分子对接 靶点预测 |
| DOI： |
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| Mechanism of action of Xiaoer Tuihuang decoction in treatment of neonatal jaundice：A study based on network pharmacology and molecular docking |
| LI Qijun,LIU Fengqin,WEI Hui |
| (Wuming Hospital Affiliated to Guangxi Medical University，Nanning 530199，Guangxi，China) |
| Abstract: |
| Objective：To investigate the mechanism of action of Xiaoer Tuihuang decoction in the treatment of neonatal jaundice based on network pharmacology and molecular docking.Methods：TCMSP，SwissTargetPrediction，and PharmMapper databases were used to obtain the chemical components of Xiaoer Tuihuang decoction and their targets，and GeneCards，OMIM，and DisGeNET databases were used to obtain the targets associated with neonatal jaundice.STRING database was used to obtain intersecting targets and establish a protein-protein interaction network，and Cytoscape was used for visualization.DAVID database was used to perform the gene ontology (GO) functional enrichment analysis and the Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis of key targets.AutoDock 4.0 was used for molecular docking，and PyMOL software was used for visual analysis.Results：A total of 39 effective constituents and 170 potential targets were obtained.The active components such as acacetin，genkwanin，and luteolin in Xiaoer Tuihuang decoction acted on various proteins including TP53，SRC，STAT-3，PIK3CA，AKT1，and PTEN and exerted a therapeutic effect through the signaling pathways such as the PI3K-Akt signaling pathway，the MAPK signaling pathway，the JAK-STAT signaling pathway，the Ras signaling pathways，and the lipid and atherosclerosis signaling pathway.Molecular docking showed a good binding capacity between core components and key targets.Conclusion：This study reveals the possible mechanism of action of Xiaoer Tuihuang decoction in the treatment of neonatal jaundice through multiple components，targets，and signaling pathways，which provides a theoretical basis and research directions for clinical studies on Xiaoer Tuihuang decoction. |
| Key words: neonatal jaundice Xiaoer Tuihuang decoction network pharmacology molecular docking target prediction |
