Affiliation:
1. School of Information Science and Engineering, Zaozhuang University, Zaozhuang, 277160, China
2. School of Information
Engineering, Xuzhou University of Technology, Xuzhou, 221018, China
3. College of Food Science and Pharmaceutical
Engineering, Zaozhuang University, Zaozhuang, 277160, China
Abstract
Introduction:
To investigate the mechanism of Danggui Liuhuang Tang (DGLHT) in the
treatment of hyperthyroidism (HT), we explored the multi-component, multi-target, and multi-pathway
mechanism based on the network pharmacology method of traditional Chinese medicine.
Objective:
Using network pharmacology and molecular docking, the effective components, core targets,
and critical pathways of DGLHT in the therapy of HT were investigated. The mechanism of DGLHT in
the treatment of HT is discussed in this work, which also offers a scientific foundation for further research
into the process.
Methods:
To take DGLHT into the blood components as the research object, we used GeneCards, Drungbank,
Therapeutic Target Database (TTD), Online Mendelian Inheritance in Man (OMIM), Pharmacogenetics
and Pharmacogenomics Knowledge Base (PharmGKB), and other databases to predict the potential
target of the components. Then, it was integrated with the predicted targets of HT disease to obtain the
potential targets of DGLHT in the treatment of HT. We used String database and Cytoscape software for
protein-protein interaction network (PPI) construction, and DAVID platform for Gene Ontology (GO)
analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway annotation, the Cytoscape
software was used to construct a "component-target-pathway" network; the AutoDock Vina platform was
used to conduct molecular docking between the blood entry components and key targets.
Results:
According to the analysis, a total of 93 active ingredients, 348 disease-related targets, and 36 potential
targets were screened out. Among them, key targets such as MAPK1, CCND1, AKT1, and TNF
exert curative effects, and the main pathways are the HIF-1 signaling pathway, FoxO signaling pathway,
Chemokine signaling pathway, TNF signaling pathway, Toll-like receptor signaling pathway, T cell receptor
signaling pathway, Jak-STAT signaling pathway, and other pathways. Molecular docking results
verified the interaction between active ingredients and key targets, among which rustication and quercetin
had high docking affinity with key target proteins MAPK1 and CCND1.
Conclusion:
This study preliminary revealed that DGLHT has the characteristics of multi-component,
multi-target, and multi-pathway in the treatment of HT, and it established a scientific foundation for a
more detailed investigation of DGLHT's molecular mechanism in the treatment of HT.
Funder
Jiangsu Provincial Natural Science Foundation, China
Youth Innovation Team of Scientific Research Foundation of the Higher Education Institutions of Shandong Province, China
Key Research Program of the Science Foundation of Shandong Province
Ph.D. research startup foundation of Zaozhuang University
Zaozhuang Industry University Research Joint Fund Project
Zaozhuang University Foundation
Publisher
Bentham Science Publishers Ltd.
Subject
Drug Discovery,Molecular Medicine,General Medicine