Network pharmacology integrated with molecular docking and experimental validation elucidates the therapeutic potential of

Background: Methods: The active components of FF and their putative target proteins were identified through network pharmacology, and their interactions were further validated via molecular docking and molecular dynamics (MD) simulations. Results: A total of 23 active components of FF and their 201 associated targets were identified using the TCMSP database, whereas 1,296 differentially expressed genes related to HBV-related HCC were retrieved from the GEO database. We identified 42 overlapping target genes between FF and HBV-related HCC. KEGG pathway analysis revealed the IL-17 signaling pathway as a pivotal pathway, with three core genes (c-Jun, ESR1, and MMP9) demonstrating prognostic significance in survival outcomes. Ten compounds were classified as high-quality candidates. Molecular docking studies demonstrated that Bicuculline exhibited the strongest binding affinity toward the core target genes, while MD simulations confirmed the stability of Bicuculline-JUN/ESR1/MMP9 complexes. Conclusions: The therapeutic potential of FF in HBV-related HCC was demonstrated, with its mechanism likely involving the regulation of multiple components, targets, and pathways. These findings establish a solid scientific foundation for exploring FF as a therapeutic option for HBV-related HCC.