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image of Network Pharmacology and Computational Study to Identify Active Components and Potential Targets of Polygonatum sibiricum for Hepatocellular Carcinoma Treatment

Abstract

Introduction

() possesses antioxidant and anti-inflammatory activities. We explored the multi-target mechanisms of against hepatocellular carcinoma (HCC), aiming to improve its poor prognosis.

Materials and Methods

Active compounds and disease targets of were retrieved from the TCMSP and CTD databases. A PROTEIN-PROTEIN INTERACTION (PPI) network was constructed using the STRING database, and functional enrichment was performed with the clusterProfiler package. A compound-target-pathway network was developed in Cytoscape. Immune infiltration was assessed via CIBERSORT and ESTIMATE algorithms, while ligand-target binding was evaluated by molecular docking and 100-ns molecular dynamics (MD) simulations. experiments were performed to explore the expression and functions of the key genes.

Results

We screened 9 active components, 87 putative targets, and 240 HCC-related genes.

20 overlapping targets were used to construct a PPI network. Network analysis identified baicalein and 4 core targets (, and ). Molecular docking and 100-ns MD simulations confirmed stable ligand-protein binding. Immune profiling showed that higher expression of the core targets was related to higher StromalScore, ImmuneScore, and lower tumor purity. Enrichment analysis revealed that these genes were involved in critical pathways, including angiogenesis, EMT, and inflammation response. Functionally, knockdown suppressed HCC cell proliferation, migration, and invasion.

Discussion

particularly through baicalein targeting FOS/MMP9/AKT1/ TP53/PTGS2, inhibited HCC development by modulating EMT/angiogenesis pathways and immune milieu. However, these findings required further verification.

Conclusion

Baicalein was identified as an active compound targeting 5 crucial genes to suppress HCC progression, uncovering a new anti-HCC mechanism of .

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2025-11-17
2025-11-29

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Network Pharmacology and Computational Study to Identify Active Components and Potential Targets of Polygonatum sibiricum for Hepatocellular Carcinoma Treatment
Bentham Science Publishers ; https://doi.org/10.2174/0113862073439548251029051037
/content/journals/cchts/10.2174/0113862073439548251029051037
/content/journals/cchts/10.2174/0113862073439548251029051037
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  • Article Type:     Research Article
Keywords: Polygonatum sibiricum ; bioactive components ; tumor immune microenvironment ; baicalein ; hepatocellular carcinoma ; molecular docking

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