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Combinatorial Chemistry & High Throughput Screening

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ISSN (Print): 1386-2073
ISSN (Online): 1875-5402

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Research Article

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

Author(s): Bai He, Shuangkou Chen*, Mingxin Xu, Xiaoqing Tan, Yinying Guo, Hang Jie and Jiansheng Huang

Volume 26, Issue 2, 2023

Published on: 15 June, 2022

Page: [362 - 372] Pages: 11

DOI: 10.2174/1386207325666220516144836

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Abstract

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.

Keywords: Blueberry, network pharmacology, molecular docking, anti-inflammatory, material basis, bioactivity.

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