Exploring the mechanism of action of total glucosides of paeony against autoimmune thyroiditis based on network pharmacology and molecular docking.

Abstract

The objective of this study is to explore the potential mechanism of action of Total glucosides of paeony (TGP) in the treatment of autoimmune thyroiditis (AIT). The study utilized literature mining to obtain the active ingredients of TGP. Databases such as Super-PRED, similarity ensemble approach, and Swiss Target Prediction were utilized to predict the targets of the active ingredients. DisGeNET, Dangbank, GeneCards, online mendelian inheritance in man, and Pharmgkb databases were used to obtain the targets related to AIT. The Venn Online tool was used to screen the intersecting genes between the active ingredients and AIT targets. The STRING database was employed to analyze protein protein interaction. Gene ontology bio-enrichment and Kyoto encyclopedia of genes and genomes enrichment of common targets were analyzed using R language. Finally, molecular docking was performed using AutoDockTools-1.5.6 software for validation. The study identified 5 active ingredients of TGP, 283 ingredient targets, 7120 disease targets, 220 intersecting targets, 30 entries for gene ontology analysis, and 30 pathways for Kyoto encyclopedia of genes and genomes analysis. The important targets of the protein protein interaction network were identified as interleukin-6, proto-oncogene tyrosine-protein kinase, epidermal growth factor receptor, among others. The molecular docking validation results showed that Paeoniflorin, albiflorin, and benzoylpaeoniflorin and oxypaeoniflor all bind well to interleukin-6, epidermal growth factor receptor, and proto-oncogene tyrosine-protein kinase. This study reveals the multi-component, multi-target and multi-pathway mechanism of action of TGP in regulating AIT and provides a reference for subsequent basic research.