Exploring the Therapeutic Mechanism of Xiehuo Pingtu San in Treating Thyroid Eye Disease Based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation
Ping Wang, Ruiyan Liu, Xin Shang, Yu Fu, Ying Wang, Shuxun Yan
TL;DR
This study explores how Xiehuo Pingtu San treats thyroid eye disease using network pharmacology and simulations to identify key ingredients and mechanisms.
Contribution
The study reveals new therapeutic mechanisms of Xiehuo Pingtu San through integrated network pharmacology and molecular simulations.
Findings
Xiehuo Pingtu San targets biological functions like ROS responses and fatty acid metabolism in thyroid eye disease.
Key active ingredients like quercetin and luteolin show strong binding to hub genes such as IL-6 and PPARγ.
Immune cell infiltration differences in TED patients correlate with identified hub genes.
Abstract
Xiehuo Pingtu San (XHPTS) has been shown to be safe and effective in treating thyroid eye disease (TED), yet its underlying mechanisms remain unclear. This study aimed to elucidate the active ingredients of XHPTS and their therapeutic mechanisms in TED through network pharmacology, molecular docking, and molecular dynamics simulations. Active ingredient targets for XHPTS were screened through the TCMSP and BATMAN‐TCM databases. TED‐related targets were obtained from GeneCards, OMIM, and CTD, and differentially expressed genes (DEGs) between TED patients and healthy controls were retrieved from GEO. The intersecting targets among active ingredient targets, disease targets, and DEGs were defined as key targets. Gene Ontology (GO) terms and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses were performed to identify biological processes and pathways associated with XHPTS…
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Taxonomy
TopicsRetinal Diseases and Treatments · Bioinformatics and Genomic Networks · Thyroid Disorders and Treatments