| 龙文明.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,待发表. |
| 基于网络药理学和分子对接探讨梓木草抗炎作用机制 |
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| 投稿时间：2023-05-02 录用日期：2023-05-29 |
| DOI： |
| 中文关键词: 网络药理学 梓木草 分子对接 炎症 靶点 通路 β-谷甾醇 |
| 英文关键词: |
| 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: |
| 摘要： 目的 探讨梓木草抗炎的作用机制。方法 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PPI网络，DAVID平台进行GO分析及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: |
| Abstract： Objective To explore the anti-inflammatory mechanism of Lithospermum Zollinger DC. Methods Firstly, network pharmacology research methods were used to search for the components of Lithospermum Zollinger DC in literature, and the structural formulas and 3D structures of the components were obtained through the TCMSP database and PubChem database, and the component structures were imported into the Swiss Target Prediction database to obtain corresponding targets. Secondly, relevant targets for inflammation were obtained from the DisGeNET database and GeneCards database, and common gene targets for Lithospermum Zollinger DC components and inflammation were obtained using the Bioinformatics platform. A " Lithospermum Zollinger DC components potential target inflammation" network was constructed using Cytoscape 3.9.0 software. Once again, the STRING database was used to obtain the Lithospermum Zollinger DC components anti-inflammatory PPI network, and the DAVID platform was used for GO analysis and KEGG signaling pathway enrichment analysis. Then, the top ten gene targets were screened using the CytoHubba function in Cytoscape 3.9.0 software. Finally, the 3D structure of the receptor was obtained through Uniprot and PDB databases, molecular docking was performed through AutoDock Vina 1.1.2, and the results were visualized using PyMOL 2.5 software. Results 9 components such as β-sitosterol, Chrysoeriol and luteolin were obtained from the literature search, and there were 51 common targets such as STAT3, ESR1, EGFR and so on. The results of GO enrichment analysis and KEGG enrichment analysis showed that Lithospermum Zollinger DC was mainly related to biological processes such as positive regulation of pri-miRNA transcription from RNA polymerase II promoter，negative regulation of inflammatory response, negative regulation of transcription from RNA polymerase II promoter, and regulate signal pathways such as pathways in cancer, chemical carcinogenesis - receptor activation, insulin resistance. Molecular docking network showed that seven components could bind to many inflammatory proteins such as 6NJS, 1M17, 2Q70 and so on. Conclusion The anti-inflammatory effect of Lithospermum Zollinger DC may be achieved by the combination of multi-components with multiple inflammatory proteins and multi-target regulation of multiple pathways to affect the inflammatory response. |
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