ArticleFrontiers in endocrinology2023
Possible molecular exploration of herbal pair Haizao-Kunbu in the treatment of Graves' disease by network pharmacology, molecular docking, and molecular dynamic analysis.
Article in Frontiers in endocrinology, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed, 7 citations in OpenAlex.
- Therapeutic effectiveness of iodine-rich herbs in treating Graves' hyperthyroidism: a retrospective cohort study from a single center.Frontiers in endocrinology · 2025Trial
- Coordinated TNF-NF-κB and PI3K-Akt Modulation by Yueju Pill in Hashimoto's Thyroiditis: A Network Pharmacology and Molecular Docking Study.Chemistry & biodiversity · 2026Article
- Molecular Mechanisms of Tibetan Medicinal Sea Buckthorn in the Treatment of Pulmonary Diseases: An Integrated Analysis of Network Pharmacology and Transcriptomics.International journal of molecular sciences · 2026Article
- Multiscale Interactome-Guided Discovery Candidate Herbs and Active Ingredients Against Hyperthyroidism by Biased Random Walk Algorithm.International journal of molecular sciences · 2025Article
- Article
- Puerarin inhibits inflammation and oxidative stress in female BALB/c mouse models of Graves' disease.Translational pediatrics · 2024Article
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Authors and funding
8 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Objective: To promote the development and therapeutic application of new medications, it is crucial to conduct a thorough investigation into the mechanism by which the traditional Chinese herb pair of Haizao-Kunbu (HK) treats Graves' disease (GD). Materials and methods: Chemical ingredients of HK, putative target genes, and GD-associated genes were retrieved from online public databases. Using Cytoscape 3.9.1, a compound-gene target network was established to explore the association between prosperous ingredients and targets. STRING, Gene Ontology, and Kyoto Encyclopedia of Genes and Genomes pathway analyses visualized core targets and disease pathways. Additionally, we conducted a refined analysis of the binding interactions between active ingredients and their respective targets. To visualize these findings, we employed precise molecular docking techniques. Furthermore, we carried out molecular dynamics simulations to gain insights into the formation of more tightly bound complexes. Results: We found that there were nine key active ingredients in HK, which mainly acted on 21 targets. These targets primarily regulated several biological processes such as cell population proliferation, protein phosphorylation, and regulation of kinase activity, and acted on PI3K-AKT and MAPK pathways to treat GD. Analysis of the molecular interaction simulation under computer technology revealed that the key targets exhibited strong binding activity to active ingredients, and Fucosterol-AKT1 and Isofucosterol-AKT1 complexes were highly stable in humans. Conclusion: This study demonstrates that HK exerts therapeutic effects on GD in a multi-component, multi-target, and multi-pathway manner by regulating cell proliferation, differentiation, inflammation, and immunomodulatory-related targets. This study provides a theoretical foundation for further investigation into GD.
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