Volume 30, Issue 2, 2021
DOI: 10.24205/03276716.2020.4067
Network Pharmacology and Molecular Docking Identifies the Mechanisms of Xiaoying Daotan Decoction in the Treatment of Hashimoto's Thyroiditis
Abstract
Background: Hashimoto's thyroiditis (HT) is considered as one of the most common clinical expressions of autoimmune thyroid disease (AITD). Xiaoying Daotan Decoction (XYDTD) is the main traditional Chinese medicine (TCM) formula used for the treatment of HT, but its mechanism has not been fully elucidated. To predict the potential mechanism of XYDTD for HT, this study conducted network pharmacology analysis and also verified it by molecular docking.
Methods: The potential therapeutic targets were got by taking the intersection between the action targets of XYDTD from TCMSP database and the disease targets of HT from GeneCards database. Gene ontology (GO) analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were conducted via RStudio’s ggplot2 software package, while herb-ingredient-therapeutic target network and protein-protein interactions (PPI) network were contrasted via Cytoscape 3.8. Molecular docking experiments were carried out by using AutoDock Vina 1.1.2.
Results: The study identified 72 potential therapeutic targets after analysis. It showed that XYDTD might exert its effect on HT mainly by inhibiting immune inflammation through AGE-RAGE signaling pathway, TNF signaling pathway and IL-16 signaling pathway, and pro-inflammation cytokines like IL-6, IL-1?, TNF-? and AKT1 are the key genes, which were verified by the result of molecular docking.
Conclusion: The network pharmacology analysis executed in this study provides convincing evidence and helps to promote the understanding of the underlying mechanisms of XYDTD for HT.
Keywords
Hashimoto's thyroiditis; Xiaoying Daotan Decoction; network pharmacology