Evaluating the Mechanism Underlying Multi-Compound Synergy of Banxia Decoction in the Treatment of Hashimoto's Thyroiditis Based on Network Pharmacology and Molecular Docking.

Abstract

Objective: We aimed to utilize network pharmacological analysis and molecular docking to elucidate the potential mechanisms of Banxia Decoction (BD) action in the treatment of Hashimoto's thyroiditis (HT).

Materials and methods: Active compounds and HT-related targets were predicted using databases and the intersection of the results was taken. STRING and DAVID 6.8 tools were used to obtain the protein-protein interaction (PPI) network and perform GO and KEGG evaluations, respectively. Discovery Studio 2017 R2 was utilized to perform molecular docking and RT-qPCR was conducted to confirm hub gene expressions in clinical samples.

Results: A total of 136 active compounds in BD were screened, and 74 potential targets related to HT were identified in BD. Further, 17 key targets in the PPI network were identified and HIF1A, EP300, PRKCA, and TERT were included for subnet analysis. Next, a network of "Chinese medicine-active compound-potential target-signal pathway" was obtained and the HIF-1 signaling pathway was identified as the key pathway. Finally, 8 active compounds and their stable binding to target proteins were confirmed by molecular docking; MAPK3, SRC, TERT, and HIF1A were upregulated in HT relative to the goiter samples.

Conclusion: The integration of network pharmacology and molecular docking provides a systematic framework for exploring the multi-component and multi-target characteristics of BD in HT, underscores the therapeutic potential of BD in HT by targeting genes and pathways involved in immune regulation and oxidative stress. These findings not only enhance our understanding of BD's pharmacological mechanisms but also lay the groundwork for the development of novel therapeutic strategies for HT.