Exploring the potential mechanisms of Jinglinzi powder in treating hepatocellular carcinoma based on LC-MS, network pharmacology, molecular docking, and experimental validation

This study systematically predicts the active components, targets, and mechanisms of JLZP against HCC by integrating LC-MS, network pharmacology, and molecular docking, with experimental validation of its pro-pyroptotic effects. Through HERB and NPASS databases, 81 bioactive components of JLZP and 78 overlapping HCC-related targets were identified. Protein-protein interaction network and KEGG enrichment analyses revealed that JLZP likely induces cell death via cancer-related pathways. Molecular docking (CB-Dock2) demonstrated high binding affinity between JLZP core components (e.g., protopine) and pyroptosis-associated targets (NLRP3, GSDMD). In vitro experiments confirmed that JLZP significantly suppressed MHCC-97L cell proliferation and migration, while upregulating Pyroptosis markers (IL-1β, IL-18) at both mRNA and protein levels, with these effects reversed by a Pyroptosis inhibitor. This study is the first to elucidate JLZP's anti-HCC mechanism through Pyroptosis activation, identifying its pharmacodynamic material basis and multi-target action. The "component-target-pathway-experiment" multidimensional strategy provides methodological insights for deciphering traditional Chinese medicine formulas, offering a theoretical foundation for developing JLZP-based Anticancer therapies.

Hepatocellular Carcinoma; Jinglinzi Powder; MHCC-97L; Molecular Docking; Network Pharmacology; Pyroptosis.