| 杨素青,沈成英,周莉华,等.基于网络药理学和分子对接探讨甘草治疗异位性皮炎的作用机制[J].安徽医药,2023,27(8):1531-1539. |
| 基于网络药理学和分子对接探讨甘草治疗异位性皮炎的作用机制 |
| Exploration of the mechanism of action of licorice on treating atopic dermatitis based on network pharmacology and molecular docking |
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| DOI：10.3969/j.issn.1009-6469.2023.08.011 |
| 中文关键词: 甘草 皮炎，特应性 网络药理学 靶点预测 分子对接 |
| 英文关键词: Licorice Dermatitis,atopic Network pharmacology Target prediction Molecular docking |
| 基金项目:江西省中医药中青年骨干人才(第四批)培养计划；江西省中医药重点研究室项目 |
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| 中文摘要: |
| 目的运用网络药理学方法和分子对接技术探讨甘草治疗异位性皮炎( AD)的潜在有效成分及作用机制。方法 2021年 9月至 2022年 4月利用 TCMSID数据库结合文献调研收集甘草的化学成分，根据各成分的靶点选择性、成药性、潜在毒性等性质进行成分过滤；运用 SEA、SwissTargetPrediction、PPB2以及 TargetNet平台对甘草化学成分进行靶点预测并利用 Python代码对预测靶点名称进行标准化和不同网站的靶点结果合并；通过 OMIM和 GeneCards5.0数据库检索 AD的相关靶点；将 AD靶点与甘草成分预测靶点取交集后运用 Cytoscape 3.9.0软件构建“中药 -成分 -靶点”网络，并获得甘草成分抗 AD的潜在靶点和活性成分；采用 DAVID V6.8数据库对甘草成分抗 AD的潜在靶点进行基因本体论( GO)和京都基因与基因组百科全书( KEGG)富集分析，并构建“中药 -靶点 -通路”网络；利用 String数据库和 Cytoscape 3.9.0软件构建蛋白相互作用( PPI)网络；通过整合“中药-成分 -靶点”网络、网络和 PPI网络，“中药 -成分 -靶点 -通路”网络，并筛选得到甘草抗 AD的核心靶点； |
| 英文摘要: |
| Objective To explore the potential active components and mechanism of action of licorice in the treatment of atopic dermatitis (AD) by using network pharmacology method and molecular docking technology.Methods The chemical components of licorice were collected from TCMSID database combined with related literatures from September 2021 to April 2022, and were screened according to their properties such as target selectivity, druggability and potential toxicity. The potential targets of these components werepredicted through four target prediction platforms of SEA, SwissTargetPrediction, PPB2, and TargetNet platform and outputted predicted targets from different platforms were standardized and integrated by Python package. The AD related targets were extracted fromOMIM and GeneCards5.0 databases. Through matching AD targets and predicted targets of licorice components, a "traditional Chinese medicine (TCM) -component-target" network was constructed using the Cytoscape 3.9.0 software, and then the active components oflicorice and their potential targets against AD were obtained. The Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes(KEGG) pathway enrichment analysis of potential targets of licorice against AD were applied using DAVID V6.8 database and then a"TCM-target-pathway" network was constructed. The protein-protein interaction (PPI) network was established using String database and Cytoscape 3.9.0 software. Through integrating the "TCM-component-target" network, the "TCM-target-pathway" network and PPI network, a "TCM-component-target-pathway" network was obtained, and then core targets of licorice against AD were derived. The active components of licorice against AD were docked into the core targets using MOE software.Results A total of 29 active components of licorice and 47 potential anti-AD targets were identified in this study. The "TCM-component-target" network showed that licochal cone C, formononetin, isoliquiritigenin, isoliquiritigenin, glycyrrhizic acid, etc., were the important active ingredients of licorice. TheGO functional enrichment analysis demonstrated that the mechanisms of licorice against AD involved 217 items of biological process,29 items of cell composition and 45 items of molecular function. The "TCM-target-pathway" network indicated that HIF-1 signaling pathway, TNF signaling pathway, NF-κB signaling pathway, etc., were the potential pathways of licorice against AD. According to the "TCM-component-target-pathway" network, 22 potential core targets were obtained, including TNF, AKT1, VEGFA, STAT3, EGFR, etc. The molecular docking study suggested that 29 licorice active components exhibited good binding affinities and interaction patternswith those core targets.Conclusion Licorice treating AD followed a "multi-component,multi-target, multi-pathway" diagram. Its poten tial effective components of licorice are licochalcone C, isoliquiritigenin, glycyrrhizic acid, etc. Its potential mechanism of action against AD may be related to HIF-1 signaling pathway, TNF signaling pathway and NF-κB signaling pathway, and TNF, AKT1, IL-2, PTGS2, EGFR targets. |
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