| 摘要: |
| 目的：利用网络药理学方法和分子对接技术研究加减葳蕤汤治疗肺损伤的活性成分和潜在作用机制。方法：筛选加减葳蕤汤组方药物活性成分和作用靶点，预测肺损伤的相关靶点，构建“中药-活性成分-潜在靶点”网络、蛋白质-蛋白质相互作用（PPI）网络，筛选网络中核心成分及核心靶点，对候选基因进行基因本体（GO）功能和京都基因与基因组百科全书（KEGG）通路富集分析。采用AutoDock软件进行分子对接，探究核心靶点与活性成分的相互作用，将结果导入PyMOL软件进行可视化分析。结果：获得加减葳蕤汤活性成分147个，作用靶点392个；肺损伤靶点1093个，加减葳蕤汤和肺损伤交集靶点69个，与交集靶点相关的活性成分104个；通过网络拓扑分析及分子对接得到核心靶点，前5个分别为白细胞介素-6（IL-6）、白细胞介素-1β（IL-1β）、肿瘤坏死因子（TNF）、缺氧诱导因子-1A（HIF-1A）、丝氨酸/苏氨酸蛋白激酶1（AKT1）；GO功能富集分析获得215个生物过程（BP）、60个细胞组分（CC）和104个分子功能（MF）；KEGG通路富集分析得到234条信号通路，其中癌症、AGE-RAGE（晚期糖基化终产物及其受体）、HIF-1（缺氧诱导因子1）信号通路、NF-kappa B等为主要信号通路；分子对接结果显示，核心成分与核心靶点具有较好的结合能。结论：加减葳蕤汤具有多成分、多通路、多靶点的治疗特点，主要通过癌症、AGE-RAGE、HIF-1、NF-kappa B等信号通路调控IL-6、IL-1β、TNF、HIF1A、AKT1等靶点，发挥抗炎、调节免疫、抑制氧化应激反应等作用，达到改善肺损伤的目的。 |
| 关键词: 肺损伤 加减葳蕤汤汤 网络药理学 分子对接 药理作用 分子作用机制 |
| DOI： |
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| Molecular mechanism of modified Weirui decoction in treatment of lung injury: A study based on network pharmacology and molecular docking |
| LIU Jiarui,KANG Zhiqiang,WANG Huanhuan |
| (Hospital of Integrated Traditional Chinese and Western Medicine，Tianjin University of Traditional Chinese Medicine，Tianjin 300100，China) |
| Abstract: |
| Objective: To investigate the active components and potential mechanism of action of modified Weirui decoction in the treatment of lung injury based on network pharmacology and molecular docking.Methods: The active components and action targets were obtained for the prescription of modified Weirui decoction，and the targets associated with lung injury were predicted to construct a “traditional Chinese medicine-active component-potential target” network and a protein-protein interaction network.The core components and targets in the network were identified，and gene ontology (GO) functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were performed for candidate genes.AutoDock software was used to perform molecular docking and explore the interaction between the core targets and active components，and the results were imported into PyMOL software for visual analysis.Results: The above analyses obtained 147 active components and 392 action targets for modified Weirui decoction and 1093 targets for lung injury，with 69 intersecting targets between modified Weirui decoction and lung injury and 104 active components associated with the intersecting targets.Network topology and molecular docking were performed to obtain the core targets，and the top 5 core targets were IL-6，IL-1β，TNF，HIF-1A，and AKT1.The GO functional enrichment analysis obtained 215 biological processes，60 cellular components，and 104 molecular functions，and the KEGG pathway enrichment analysis obtained 234 signaling pathways，among which AGE-RAGE，HIF-1，and NF-kappa B were the main signaling pathways.Molecular docking showed good binding activities between the core components and the core targets.Conclusion: Modified Weirui decoction exerts a therapeutic effect through multiple components，pathways，and targets and regulates the targets such as IL-6，IL-1β，TNF，HIF1A，and AKT1 through the cancer，AGE-RAGE，HIF-1，and NF-kappa B signaling pathways.It improves lung injury by exerting an anti-inflammatory effect，regulating immune function，and inhibiting oxidative stress response. |
| Key words: lung injury modified Weirui decoction network pharmacology molecular docking pharmacological action molecular mechanism of action |
