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Current Computer-Aided Drug Design

Author(s): Dan Song, Bin Yang*, Wenzheng Bao* and Jinglong Wang*

DOI: 10.2174/1573409919666230504111802

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Application of Network Pharmacology and Molecular Docking to Explore the Mechanism of Danggui Liuhuang Tang against Hyperthyroidism

Page: [183 - 193] Pages: 11

  • * (Excluding Mailing and Handling)

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.

Graphical Abstract

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