| 基于网络药理学和分子对接的五苓散治疗肝硬化腹水作用机制探讨 |
| 投稿时间：2022-04-27 点此下载全文
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| 引用本文：韦柳婷,胡振斌,高松林,韦湘红,黄玲珊,吴凡.基于网络药理学和分子对接的五苓散治疗肝硬化腹水作用机制探讨[J].中国现代中药,2022,24(12):2391-2399 |
| DOI：10.13313/j.issn.1673-4890.20220427005 |
| 摘要点击次数: 155 |
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| 作者中文名 | 作者英文名 | 单位中文名 | 单位英文名 | E-Mail |
| 韦柳婷 |
WEI Liu-ting |
广西中医药大学，广西 南宁 530000 |
Guangxi University of Chinese Medicine, Nanning 530000, China |
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| 胡振斌* |
HU Zhen-bin |
广西中医药大学 第一附属医院，广西 南宁 530000 |
The First Affiliated Hospital of Guangxi University of Chinese Medicine, Nanning 530000, China |
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| 高松林 |
GAO Song-lin |
广西中医药大学，广西 南宁 530000 |
Guangxi University of Chinese Medicine, Nanning 530000, China |
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| 韦湘红 |
WEI Xiang-hong |
广西中医药大学，广西 南宁 530000 |
Guangxi University of Chinese Medicine, Nanning 530000, China |
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| 黄玲珊 |
HUNAG Ling-shan |
广西中医药大学，广西 南宁 530000 |
Guangxi University of Chinese Medicine, Nanning 530000, China |
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| 吴凡 |
WU Fan |
广西中医药大学，广西 南宁 530000 |
Guangxi University of Chinese Medicine, Nanning 530000, China |
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| 基金项目:国家“重大新药创制”科技重大专项（2018ZX10725505-002） |
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| 中文摘要:目的 通过网络药理学和分子对接方法探讨五苓散治疗肝硬化腹水的作用机制。方法 使用R软件结合中药系统药理学数据库与分析平台（TCMSP）、UniProt、GeneCards、OMIM、TTD和DrugBank数据库收集五苓散治疗肝硬化腹水的活性成分和相关靶点。采用Cytoscape 3.8.0软件筛选关键活性成分并构建中药-活性成分-靶点网络，结合STRING数据库对交集靶点进行蛋白质-蛋白质相互作用（PPI）网络分析并筛选出核心靶点，使用R软件进行基因本体（GO）分析和京都基因与基因组百科全书（KEGG）通路分析。利用AutoDock Vina 1.1.2对核心靶点和度值排名前3位的关键活性成分进行分子对接。结果 五苓散治疗肝硬化腹水有17个靶点，涉及23个活性成分，Cytoscape 3.8.0软件筛选出β-谷甾醇、(+)-儿茶素、花旗松素、表儿茶素、常春藤皂苷元、3β-乙酰氧基苍术酮等关键活性成分，以及胱天蛋白酶3（CASP3）、CASP8、热休克蛋白90α（HSP90AA1）、环氧合酶2（PTGS2）、过氧化氢酶（CAT）和雌激素受体1（ESR1）等核心靶点。GO分析得到903个条目，KEGG通路富集得到晚期糖基化终产物（AGE）-晚期糖基化终产物受体（RAGE）、p53、白细胞介素-17（IL-17）、肿瘤坏死因子（TNF）和雌激素信号通路等67条信号通路。分子对接结果显示五苓散的关键活性成分对核心靶点有较强的亲和力。结论 五苓散可以通过多成分、多靶点和多通路治疗肝硬化腹水，主要起到抗炎、抗纤维化、抗氧化等多种作用。 |
| 中文关键词:五苓散 肝硬化腹水 网络药理学 分子对接 机制 |
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| Mechanism of Wuling Powder in Treatment of Cirrhotic Ascites Based on Network Pharmacology and Molecular Docking |
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| Abstract:Objective To explore the mechanism of Wuling Powder in the treatment of cirrhotic ascites based on network pharmacology and molecular docking.Methods The active components and related targets of Wuling Powder in the treatment of cirrhotic ascites were collected from Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP), UniProt, GeneCards, OMIM, TTD, and DrugBank by R software. Cytoscape 3.8.0 software was used to screen the key active components and construct a "drug-component-target" network, and the protein-protein interaction (PPI) network of the common targets was analyzed combined with STRING. Subsequently, the core targets were screened out. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses were performed on common targets of disease and drug using R software. AutoDockVina 1.1.2 was employed for molecular docking of core targets and the top 3 key active components in degree value.Results Wuling Powder had 17 targets in the treatment of cirrhotic ascites, involving 23 active components. Key active components [such as β-sitosterol, (+)-catechin, taxifolin, epicatechin, hederagenin, and 3β-acetoxyatractylone] and core targets [such as caspase 3 (CASP3), caspase 8 (CASP8), heat shock protein 90α (HSP90AA1), cyclooxygenase 2 (PTGS2), catalase (CAT), and estrogen receptor 1 (ESR1)] were screened out by Cytoscape 3.8.0. GO enrichment yielded 903 entries. KEGG enrichment analysis revealed 67 signaling pathways including advanced glycation end product (AGE)-receptor for AGE (RAGE), p53, interleukin (IL)-17, tumor necrosis factor (TNF), and estrogen signaling pathways. Molecular docking results showed that the key active components of Wuling Powder had strong affinity with the core targets.Conclusion Wuling Powder can treat cirrhotic ascites through multiple components, targets, and pathways, which mainly plays various roles such as anti-inflammation, anti-fibrosis, and anti-oxidation. |
| keywords:Wuling Powder cirrhotic ascites network pharmacology molecular docking mechanism |
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