Feasibility study on the use of “Qi-tonifying medicine compound” as an anti-fatigue functional food ingredient based on network pharmacology and molecular docking

Abstract

IntroductionFatigue 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.MethodsThe 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 DiscussionThis 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.

Bioactive Compounds in Citrus reticulata Peel Are Potential Candidates for Alleviating Physical Fatigue through a Triad Approach of Network Pharmacology, Molecular Docking, and Molecular Dynamics Modeling

“…The prediction database ( ) (accessed on 16 February 2024) was used to retrieve more predicted targets by putting the canonical SMILES of bioactive compounds into the search engine of the database [ 17 ]. The target gene names were obtained by importing the target protein names into the UniProtKB module of the UniProt database ( ) (accessed on 18 February 2024) [ 26 , 27 ], with a search filter of “Human species” and “Reviewed”. Subsequently, targets from these databases were combined, and any duplicates were eliminated.…”

“…An online search was performed in the STRING platform with a search filter set as “Multiple proteins” and organism as “Homo sapiens”. The system setting was set as the minimum interaction score with a medium confidence of “0.400”, while “hide disconnecting nodes in the network” was also selected [ 27 , 30 ]. The remaining settings were left as the system default.…”

“…The target gene names were obtained by importing the target protein names into the UniProtKB module of the UniProt database (https://www.uniprot. org) (accessed on 18 February 2024) [26,27], with a search filter of "Human species" and "Reviewed". Subsequently, targets from these databases were combined, and any duplicates were eliminated.…”

Pityriasis Rosea-Like Eruption following anti-fatigue traditional herbs: Aconitum carmichaelii Debx and Panax Ginseng suspected

“…Fatigue is a common psychophysiology disease, which is complex and involves multiple factors [ 1 – 3 ]. Traditional herbs have a long history of clinical use in anti-fatigue and are believed to have a well-defined efficacy and excellent safety [ 4 ]. However, it cannot be denied that traditional herbs can sometimes cause some adverse reactions, and the adverse effects of anti-fatigue herbs have not been fully characterized yet.…”