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基于网络药理学和分子对接技术的蓝莓抗炎机制研究。

Study on Anti-inflammatory Mechanism of Blueberry based on Network Pharmacology and Molecular Docking Technology.

机构信息

Department of Chemistry and Chemical Engineering, Chongqing University of Science and Technology, Chongqing, 401331, China.

Institute of Medicinal Plant Cultivation, Chongqing, 408435, China.

出版信息

Comb Chem High Throughput Screen. 2023;26(2):362-372. doi: 10.2174/1386207325666220516144836.

Abstract

UNLABELLED

The Batman-TCM research platform based on network pharmacology was used to predict the reverse targets of 11 active components of blueberry. The anti-inflammatory target genes of these components were extracted by comparing them with the anti-inflammatory drug target genes in the GeneCards database. GO enrichment and KEGG pathway, as well as protein interaction analysis of these anti-inflammatory target genes, were carried out using the String database. The antiinflammatory component-target-action pathway map of blueberry was constructed using the Cytoscape software. The molecular docking between seven components and two targets was validated using the Autodock-vina program. The results showed that 7 components had anti-inflammatory activity and acted on 84 anti-inflammatory targets. KEGG and GO analysis showed that the main active components of blueberry could inhibit inflammation by inhibiting the production of inflammatory factors and enhancing immunity. Network analysis revealed that the main anti-inflammatory targets of blueberry active components were TNF, ESR1, AGTR1, and IGF1. Based on molecular docking analysis, the main components of blueberry integrate with 2 important targets in inflammatory networks. Collectively, we characterized the anti-inflammatory effect of blueberry by multi-component, multi-target, and multi-pathway. The molecular mechanism of the multi-target effect of blueberry was preliminarily expounded, thereby providing a scientific basis for exploring the material basis and mechanism of the anti- inflammatory action of blueberry.

BACKGROUND

Non-steroidal anti-inflammatory drugs, such as aspirin, have beneficial effects in the treatment of inflammation but they often have undesired side effects. In contrast, various natural remedies, with their unique natural, safe and effective ingredients, have achieved good effects in the treatment of inflammation and become widely used for anti-inflammatory medication.

OBJECTIVE

To provide scientific basis for exploring the material basis and mechanism of antiinflammatory action of blueberry.

METHODS

The anti-inflammatory target genes of these components were extracted by comparing them with the anti-inflammatory drug target genes in the GeneCards database. GO enrichment and KEGG pathway, as well as protein interaction analysis of these anti-inflammatory target genes, were carried out by using the String database. The anti-inflammatory component-target-action pathway map of blueberry was constructed using the Cytoscape software. The molecular docking between seven components and two targets was validated using the Autodock-vina program. The results showed that 7 components had anti-inflammatory activity and acted on 84 anti-inflammatory targets.

RESULTS

7 components had anti-inflammatory activity and acted on 84 anti-inflammatory targets. KEGG and GO analysis showed that the main active components of blueberry could inhibit inflammation by inhibiting the production of inflammatory factors and enhancing immunity. Network analysis revealed that the main anti-inflammatory targets of blueberry active components were TNF, ESR1, AGTR1 and IGF1. Based on molecular docking analysis, the main components of blueberry integrate with 2 important targets in inflammatory networks.

CONCLUSION

The molecular mechanism of the multi-target effect of blueberry was preliminarily expounded, thereby providing a scientific basis for exploring the material basis and mechanism of antiinflammatory action of blueberry.

摘要

目的

为探索蓝莓抗炎作用的物质基础和机制提供科学依据。

方法

基于网络药理学的蝙蝠侠-TCM 研究平台,预测蓝莓 11 种活性成分的反向靶标。通过将这些成分的抗炎靶标与 GeneCards 数据库中的抗炎药物靶标进行比较,提取这些成分的抗炎靶标基因。利用 String 数据库进行这些抗炎靶基因的 GO 富集和 KEGG 通路分析以及蛋白互作分析。使用 Cytoscape 软件构建蓝莓抗炎成分-靶标-作用通路图。利用 Autodock-vina 程序对 7 种成分与 2 个靶标之间的分子对接进行验证。

结果

7 种成分具有抗炎活性,作用于 84 个抗炎靶标。KEGG 和 GO 分析表明,蓝莓的主要活性成分可通过抑制炎症因子的产生和增强免疫来抑制炎症。网络分析显示,蓝莓活性成分的主要抗炎靶标为 TNF、ESR1、AGTR1 和 IGF1。基于分子对接分析,蓝莓的主要成分与炎症网络中的 2 个重要靶标结合。

结论

初步阐述了蓝莓多靶点效应的分子机制,为探索蓝莓抗炎作用的物质基础和机制提供了科学依据。

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