科研之友
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摘要
Objective: To explore the mechanism of action of Iguratimod (IGU) in the treatment of Gout by network pharmacology and molecular docking. Methods: Disease targets for Gout were retrieved from databases such as Genecards, DisGeNET; The potential acting targets of IGU were predicted by pharmmapper; We also mapped drug-ingredient-target to conduct network diagram. Gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses were carried out by David online platform. Hub target genes among the intersections of the potential targets (IGU) and related genes (Gout) were constructed and screened out using protein-protein interactions (PPI) network through String database and Cytoscape databases. The molecular docking validation of Gout targets with the active compounds of IGU was finally accomplished by AutodockTool and PyMOL softwares. Results: A total of 292 potential active components of IGU compounds, 1 741 potential disease targets of Gout and 70 cross targets were screened from the above database. Network topology analysis identified 10 hub gene targets, such as SRC, AKT1, MAPK14, PPARG, and IGF1. GO enrichment analysis mainly focused on the negative regulation of apoptotic process and vascular endothelial growth factor receptor signaling pathway. KEGG enrichment analysis illustrated that the PI3K-Akt signaling pathway, mitogen-activated protein kinases (MAPK) signaling pathway, NOD-like receptor signaling pathway, tumor necrosis factor (TNF) signaling pathway, and Th17 cell differentiation might play an important role in the pharmacological mechanism of IGU in the treatment of Gout. Molecular docking suggested that the hub genes AKT1 and MAPK14 had better binding energies with IGU. Conclusion: This study preliminarily revealed the protein targets affected by IGU when acting on Gout, and found that it may play a potential therapeutic role by multi-pathway in the treatment of Gout.
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