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Feasibility study on the use of “Qi-tonifying medicine compound” as an anti-fatigue functional food ingredient based on network pharmacology and molecular docking
INTRODUCTION: Fatigue has attracted broad attention in recent years due to its high morbidity rates. The use of functional foods to relieve fatigue-associated symptoms is becoming increasingly popular and has achieved relatively good results. In this study, network pharmacology and molecular docking...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Frontiers Media S.A.
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10196032/ https://www.ncbi.nlm.nih.gov/pubmed/37215213 http://dx.doi.org/10.3389/fnut.2023.1131972 |
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author | Wu, Yi Ma, Yixuan Cao, Jinguo Xie, Rui Chen, Feng Hu, Wen Huang, Yushan |
author_facet | Wu, Yi Ma, Yixuan Cao, Jinguo Xie, Rui Chen, Feng Hu, Wen Huang, Yushan |
author_sort | Wu, Yi |
collection | PubMed |
description | INTRODUCTION: Fatigue has attracted broad attention in recent years due to its high morbidity rates. The use of functional foods to relieve fatigue-associated symptoms is becoming increasingly popular and has achieved relatively good results. In this study, network pharmacology and molecular docking strategies were used to establish the material basis and mechanisms of Chinese herbal compounds in fatigue treatment. According to traditional medicine theories and relevant guidance documents published by the Chinese Ministry of Health, four herbal medicines, including Eucommia ulmoides Oliver bark, Eucommia ulmoides Oliver male flower, Panax notoginseng, and Syzygium aromaticum (EEPS), were selected to constitute the anti-fatigue herbal compound that may be suitable as functional food ingredients. METHODS: The major active ingredients in EEPS were identified via comprehensive literature search and Traditional Chinese Medicine Systems Pharmacology database search. Corresponding targets for these ingredients were predicted using SwissTargetPrediction. The network was constructed using Cytoscape 3.9.1 to obtain key ingredients. Prediction of absorption, distribution, metabolism, excretion and toxicity properties was performed using the ADMETIab 2.0 database. The anti-fatigue targets were retrieved from GeneCards v5.13, OMIM, TTD and DisGeNET 7.0 databases. Then, the potential targets of EEPS in fatigue treatment were screened through a Venn diagram. A protein–protein interaction (PPI) network of these overlapping targets was constructed, and the hub targets in the network selected through topological screening. Gene Ontology and KEGG pathway enrichment analyses were performed using the DAVID database and the bioinformatics online platform. Finally, AutoDock tools were used to verify the binding capacity between the key active ingredients and the core targets. RESULTS AND DISCUSSION: This study identified the active ingredients and potential molecular mechanisms of EEPS in fatigue treatment, which will provide a foundation for future research on applications of herbal medicines in the functional food industry. |
format | Online Article Text |
id | pubmed-10196032 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | Frontiers Media S.A. |
record_format | MEDLINE/PubMed |
spelling | pubmed-101960322023-05-20 Feasibility study on the use of “Qi-tonifying medicine compound” as an anti-fatigue functional food ingredient based on network pharmacology and molecular docking Wu, Yi Ma, Yixuan Cao, Jinguo Xie, Rui Chen, Feng Hu, Wen Huang, Yushan Front Nutr Nutrition INTRODUCTION: Fatigue has attracted broad attention in recent years due to its high morbidity rates. The use of functional foods to relieve fatigue-associated symptoms is becoming increasingly popular and has achieved relatively good results. In this study, network pharmacology and molecular docking strategies were used to establish the material basis and mechanisms of Chinese herbal compounds in fatigue treatment. According to traditional medicine theories and relevant guidance documents published by the Chinese Ministry of Health, four herbal medicines, including Eucommia ulmoides Oliver bark, Eucommia ulmoides Oliver male flower, Panax notoginseng, and Syzygium aromaticum (EEPS), were selected to constitute the anti-fatigue herbal compound that may be suitable as functional food ingredients. METHODS: The major active ingredients in EEPS were identified via comprehensive literature search and Traditional Chinese Medicine Systems Pharmacology database search. Corresponding targets for these ingredients were predicted using SwissTargetPrediction. The network was constructed using Cytoscape 3.9.1 to obtain key ingredients. Prediction of absorption, distribution, metabolism, excretion and toxicity properties was performed using the ADMETIab 2.0 database. The anti-fatigue targets were retrieved from GeneCards v5.13, OMIM, TTD and DisGeNET 7.0 databases. Then, the potential targets of EEPS in fatigue treatment were screened through a Venn diagram. A protein–protein interaction (PPI) network of these overlapping targets was constructed, and the hub targets in the network selected through topological screening. Gene Ontology and KEGG pathway enrichment analyses were performed using the DAVID database and the bioinformatics online platform. Finally, AutoDock tools were used to verify the binding capacity between the key active ingredients and the core targets. RESULTS AND DISCUSSION: This study identified the active ingredients and potential molecular mechanisms of EEPS in fatigue treatment, which will provide a foundation for future research on applications of herbal medicines in the functional food industry. Frontiers Media S.A. 2023-05-05 /pmc/articles/PMC10196032/ /pubmed/37215213 http://dx.doi.org/10.3389/fnut.2023.1131972 Text en Copyright © 2023 Wu, Ma, Cao, Xie, Chen, Hu and Huang. https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms. |
spellingShingle | Nutrition Wu, Yi Ma, Yixuan Cao, Jinguo Xie, Rui Chen, Feng Hu, Wen Huang, Yushan Feasibility study on the use of “Qi-tonifying medicine compound” as an anti-fatigue functional food ingredient based on network pharmacology and molecular docking |
title | Feasibility study on the use of “Qi-tonifying medicine compound” as an anti-fatigue functional food ingredient based on network pharmacology and molecular docking |
title_full | Feasibility study on the use of “Qi-tonifying medicine compound” as an anti-fatigue functional food ingredient based on network pharmacology and molecular docking |
title_fullStr | Feasibility study on the use of “Qi-tonifying medicine compound” as an anti-fatigue functional food ingredient based on network pharmacology and molecular docking |
title_full_unstemmed | Feasibility study on the use of “Qi-tonifying medicine compound” as an anti-fatigue functional food ingredient based on network pharmacology and molecular docking |
title_short | Feasibility study on the use of “Qi-tonifying medicine compound” as an anti-fatigue functional food ingredient based on network pharmacology and molecular docking |
title_sort | feasibility study on the use of “qi-tonifying medicine compound” as an anti-fatigue functional food ingredient based on network pharmacology and molecular docking |
topic | Nutrition |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10196032/ https://www.ncbi.nlm.nih.gov/pubmed/37215213 http://dx.doi.org/10.3389/fnut.2023.1131972 |
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