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| 基于网络药理学和分子对接技术探讨苇茎汤治疗重症肺炎作用机制 |
| Based on Network Pharmacology and Molecular Docking Technology , the Mechanism of Action of Weijing Decoction in the Treatment of Severe Pneumonia was Discussed |
| 投稿时间：2024-06-27 修订日期：2024-08-19 |
| DOI： |
| 中文关键词: 苇茎汤 重症肺炎 网络药理学 分子对接 |
| 英文关键词: Weijing Decoction severe pneumonia network pharmacology molecular docking |
| 基金项目:国家自然科学基金项目（面上项目，重点项目，重大项目） |
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| 中文摘要: |
| 目的 通过网络药理学探究苇茎汤治疗重症肺炎的潜在作用机制。方法 使用TCMSP、Uniprot数据库筛选苇茎汤药物活性成分及作用靶点,运用Cytoscape构建“中药-活性成分-靶点”网络图。在GeneCards数据库中搜索重症肺炎的疾病靶点,与苇茎汤药物活性靶点取交集得药物治疗的潜在靶标。借助String数据库及Cytoscape软件构建蛋白间相互作用网络 ，筛选出核心靶点。运用R软件进行交集靶点的基因主体（Gene Ontology，GO）及基因组百科全书（Kyoto Encyclopedia of Gene and Genomes，KEGG）富集分析。将筛选出的关键靶基因和活性成分利用 AutoDock 软件进行分子对接,选择最佳结合靶标进行分子对接。结果 苇茎汤共有23个活性成分,40个药物活性靶点,重症肺炎靶点有2558个。将药物-疾病靶点取交集,共有20个交集靶点,其中PTGS2、BCL2、BAX、CASP9、CASP3、CASP8等为核心交集靶点。GO和KEGG富集分析结果显示苇茎汤治疗重症肺炎主要与炎症、免疫、代谢有关。分子对接结果表明,苇茎汤的关键成分与目的基因CASP3、PTGS2具有良好的结合性。结论 苇茎汤可能通过缓解炎症免疫反应、减轻细胞凋亡及氧化应激反应等治疗重症肺炎。 |
| 英文摘要: |
| Objective To investigate the potential mechanism of action of Weijing Decoction in the treatment of severe pneumonia by network pharmacology. Method TCMSP and Uniprot databases were used to screen the active ingredients and targets of Weijing Decoction, and Cytoscape was used to construct a "Traditional Chinese Medicine-Active Ingredients-Target" network diagram. Search for disease targets of severe pneumonia in the GeneCards database, and obtain potential targets for drug treatment by intersecting with the active targets of Weijing Decoction. Build protein interaction networks using String database and Cytoscape software, and screen out core targets. Use R software for Gene Ontology (GO) and Kyoto Encyclopedia of Gene and Genomes (KEGG) enrichment analysis of intersection targets. Use AutoDock software to perform molecular docking on the selected key target genes and active ingredients, and select the best binding target for molecular docking. Results Weijing Decoction had a total of 23 active ingredients, 40 drug active targets, and 2558 targets for severe pneumonia. Intersecting drug disease targets, there are a total of 20 intersecting targets, among which PTGS2, BCL2, BAX, CASP9, CASP3, CASP8, etc. are the core intersecting targets. The GO and KEGG enrichment analysis results showed that the treatment of severe pneumonia with Weijing Decoction is mainly related to inflammation, immunity, and metabolism. The molecular docking results indicate that the key components of Weijing Decoction have good binding with the target genes CASP3 and PTGS2. Conclusion Weijing Decoction may treat severe pneumonia by controlling inflammatory immune response, apoptosis and oxidative stress response. |
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