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Objective <p>To identify the active components of Yiguanjian Decoction (YGJ) and elucidate their molecular actions against thyroid cancer.</p> Methods <p>The TCMSP, TCMID, and BATMAN-TCM databases were used to screen the bioactive components in YGJ and their therapeutic targets. Subsequently, thyroid cancer-related targets were compiled from Drugbank, DisGeNET, and OMIM. Protein-protein interaction (PPI) networks were generated from the STRING database, and functional enrichment analyses (GO/KEGG) were conducted via Metascape and DAVID. Molecular docking simulations were performed to evaluate binding affinities between key compounds and targets. Finally, <i>in vitro</i> and <i>in vivo</i> experiments were carried out to validate YGJ’s anti-cancer effects, including suppression of thyroid cancer cell proliferation and migration and induction of apoptosis.</p> Results <p>The systematic screening identified 69 bioactive compounds in YGJ and 358 corresponding therapeutic targets. Cytoscape’s Network Analyzer revealed 10 hub targets (AKT1, FOS, JUN, MAPK1, MAPK14, MAPK3, MYC, RELA, SRC, and TP53) with top centrality scores in the PPI network. Functional enrichment analyses revealed that YGJ’s anti-thyroid cancer activity involved 3 major pathways, including MAPK, Toll-like receptor, and T cell receptor signaling (all <i>P</i>&lt;0.001). <i>In vitro</i> experiments demonstrated that YGJ effectively inhibited 8505C and TPC-1 cell proliferation and migration by downregulating key oncogenic regulators (p-ERK, NF-κB, c-MYC). <i>In vivo</i> xenograft studies further confirmed that YGJ significantly reduced tumor volume and weight in BALB/c mice, suppressed Ki67 expression, and showed no obvious toxicity to major organs. Molecular docking further identified essential hydrogen bonding and hydrophobic interactions for stabilizing ligand-target complexes.</p> Conclusions <p>This study comprehensively reveals YGJ’s pharmacological properties against thyroid cancer, identifying its core targets and multi-pathway mechanisms.</p>

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Mechanisms of Yiguanjian Decoction against Thyroid Cancer: A Network-Based Pharmacological Investigation

  • 期刊论文

  • 发表日期：

    2026年6月17日

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  • Rui-min Liang,
  • Fa-huan Song,
  • Xin-yue Deng,
  • Shu-ting Xu,
  • Ling-hui Wang,
  • Ya-wen Guo,
  • Lei Zhu

摘要

Objective

To identify the active components of Yiguanjian Decoction (YGJ) and elucidate their molecular actions against thyroid cancer.

Methods

The TCMSP, TCMID, and BATMAN-TCM databases were used to screen the bioactive components in YGJ and their therapeutic targets. Subsequently, thyroid cancer-related targets were compiled from Drugbank, DisGeNET, and OMIM. Protein-protein interaction (PPI) networks were generated from the STRING database, and functional enrichment analyses (GO/KEGG) were conducted via Metascape and DAVID. Molecular docking simulations were performed to evaluate binding affinities between key compounds and targets. Finally, in vitro and in vivo experiments were carried out to validate YGJ’s anti-cancer effects, including suppression of thyroid cancer cell proliferation and migration and induction of apoptosis.

Results

The systematic screening identified 69 bioactive compounds in YGJ and 358 corresponding therapeutic targets. Cytoscape’s Network Analyzer revealed 10 hub targets (AKT1, FOS, JUN, MAPK1, MAPK14, MAPK3, MYC, RELA, SRC, and TP53) with top centrality scores in the PPI network. Functional enrichment analyses revealed that YGJ’s anti-thyroid cancer activity involved 3 major pathways, including MAPK, Toll-like receptor, and T cell receptor signaling (all P<0.001). In vitro experiments demonstrated that YGJ effectively inhibited 8505C and TPC-1 cell proliferation and migration by downregulating key oncogenic regulators (p-ERK, NF-κB, c-MYC). In vivo xenograft studies further confirmed that YGJ significantly reduced tumor volume and weight in BALB/c mice, suppressed Ki67 expression, and showed no obvious toxicity to major organs. Molecular docking further identified essential hydrogen bonding and hydrophobic interactions for stabilizing ligand-target complexes.

Conclusions

This study comprehensively reveals YGJ’s pharmacological properties against thyroid cancer, identifying its core targets and multi-pathway mechanisms.