| 龙文明,陈亮,伍敏瑞,等.基于网络药理学和分子对接探讨梓木草抗炎作用机制[J].安徽医药,2024,28(12):2354-2358. |
| 基于网络药理学和分子对接探讨梓木草抗炎作用机制 |
| Anti-inflammatory mechanisms of Lithospermum Zollinger DC by network pharmacology and molecular docking |
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| DOI：10.3969/j.issn.1009-6469.2024.12.005 |
| 中文关键词: 紫草科 网络药理学 梓木草 分子对接 炎症 β-谷甾醇 |
| 英文关键词: Boraginaceae Network pharmacology Lithospermum Zollinger DC Molecular docking Inflammation β-sitosterol |
| 基金项目:怀化市第二人民医院科技项目培育计划项目( 2023YP007) |
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| 中文摘要: |
| 目的基于网络药理学和分子对接探讨梓木草抗炎的作用机制。方法 2023年 1—3月，首先利用网络药理学研究方法在文献中检索梓木草成分，并通过 TCMSP数据库、 PubChem数据库获取成分结构式及 3D结构，同时将成分结构导入 Swiss Target Prediction数据库中获取相应靶点。其次，在 DisGeNET数据库、 GeneCards数据库获取炎症的相关靶点，并利用微生信平台获取梓木草成分与炎症的共同基因靶点，采用 Cytoscape3.9.0软件构建“梓木草 -成分 -潜在作用靶点 -炎症”网络。再次，利用 STRING数据库获取梓木草抗炎蛋白质 -蛋白质相互作用( PPI)网络， DAVID平台进行基因本体( GO)分析及京都基因和基因组数据库( KEGG)信号通路富集分析，再采用 Cytoscape3.9.0软件中的 CytoHubba功能筛选出前十基因靶点。最后，通过 Uniprot数据库、 PDB数据库获取受体 3D结构，通过 AutoDock Vina 1.1.2进行分子对接，并用 PyMOL 2.5软件将结果进行可视化呈现。结果从文献检索中获得梓木草 β-谷甾醇、柯伊利素、木犀草素等 9个成分，与炎症共有 STAT3、ESR1、EGFR等 51个共同靶点。 GO富集分析和 KEGG富集分析结果显示梓木草主要与 RNA聚合酶 Ⅱ启动子初始微 RNA(pri-miRNA)转录的正向调节、炎症反应的负调节、 RNA聚合酶 Ⅱ启动子转录的负调节等生物过程和调控癌症的通路、化学致癌 -受体活化、胰岛素抵抗等信号通路有关。分子对接结果显示有 7个成分可与 6NJS、1M17、2Q70等多个炎症蛋白结合。结论梓木草的抗炎作用可能通过多成分与多个炎症蛋白结合、多靶点调控多通路影响炎症反应。 |
| 英文摘要: |
| Objective To explore the anti-inflammatory mechanisms of Lithospermum Zollinger DC based on network pharmacology and molecular docking.Methods This study, conducted from January to March 2023, initially utilized network pharmacology researchmethods to search for components of Lithospermum Zollinger DC in the literature, and the structural formulas and 3D structures of thecomponents were obtained through the TCMSP and PubChem databases. The component structures were then imported into the SwissTarget Prediction database to obtain corresponding targets. Secondly, relevant targets for inflammation were retrieved from the DisGeN.ET and GeneCards databases, and common gene targets for Lithospermum Zollinger DC components and inflammation were identified using the Bioinformatics platform. A " Lithospermum Zollinger DC components -potential targets -inflammation" network was con-structed using Cytoscape 3.9.0 software. Subsequently, the STRING database was utilized to obtain the Lithospermum Zollinger DC anti-inflammatory protein-protein interaction (PPI) network, and the DAVID platform was employed for Gene Ontology (GO) analysis andKyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis. The top ten gene targets were screened using the Cy-toHubba function in Cytoscape 3.9.0 software. Finally, the 3D structure of the receptor was obtained through the Uniprot and PDB data-bases, molecular docking was performed using AutoDock Vina 1.1.2, and the results were visualized with PyMOL 2.5 software. Re. sults Nine components, including β-sitosterol, chrysoeriol, and luteolin, were identified from the literature search, with 51 commontargets such as STAT3, ESR1, and EGFR. GO enrichment analysis and KEGG enrichment analysis showed that Lithospermum Zollinger DC is mainly associated with biological processes like positive regulation of pri-miRNA transcription from RNA polymerase Ⅱ promot-er, negative regulation of inflammatory response, negative regulation of transcription from RNA polymerase Ⅱ promoter, and pathwaysin cancer, chemical carcinogenesis -receptor activation, and insulin resistance. Molecular docking results showed that seven compo-nents could bind to multiple inflammatory proteins such as 6NJS, 1M17, 2Q70, etc.Conclusion The anti-inflammatory effect of Litho. spermum Zollinger DC may be achieved by the combination of multiple components interacting with multiple inflammatory proteins andregulating multiple pathways to affect the inflammatory response. |
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