ArticleBMC complementary medicine and therapies2025
Discovery of pyroptosis-inducing natural products in neuroblastomas: computational studies with experimental validation.
Article in BMC complementary medicine and therapies, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- A Computational Investigation of Four Sesquiterpene [4+2] Trimers, Inubritantrimers A-D, and Their Synthetic Intermediates Isolated fromMolecules (Basel, Switzerland) · 2026Article
- Decoding the molecular mechanisms of pyroptosis and its therapeutic development prospects.Frontiers in cell and developmental biology · 2026Review
- CCA-1.1 Destabilizes MYC proteins to induce irreversible anti-proliferative effects in hepatocellular carcinoma.Medical oncology (Northwood, London, England) · 2025Article
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Abstract
backgroundNeuroblastomas evade apoptosis due to oncogene mutations and antiapoptotic proteins, necessitating novel therapeutics that work in concert with other forms of cell death. Pyroptosis has potential as a strategic cell death mechanism in neuroblastoma. This study aimed to identify compounds that modulate pyroptosis, specifically those that target gasdermin D (GSDMD) oligomerization.
methodsThe study employed computational analysis and in vitro screening. The COCONUT database provides the natural compound dataset. Drug-likeness analysis and pharmacophore fitting were applied to screen potential GSDMD oligomerization modulators. Hit compounds underwent molecular docking with MOE and molecular dynamic (MD) simulations with NAMD 2.14 to analyse structural changes. The computational screening results were corroborated by in vitro assays, including the WST-8 assay, Western blot, and immunofluorescence, which target pyroptosis-specific caspase-1.
resultsPharmacophore fitting, molecular docking, and molecular dynamics simulations identified the top five compounds, namely, quercetin, naringenin, hesperetin, curcumin, and galangin, as potent modulators of GSDMD oligomerization. Among these compounds, curcumin, quercetin, and galangin exerted potent cytotoxic effects on GSDMD-expressing neuroblastoma SK-N-AS cells, with IC
conclusionsOur study successfully identified curcumin as a strong regulator of both apoptosis and pyroptosis, quercetin as a strong modulator of apoptosis, and galangin as a strong modulator of pyroptosis. Further research on these compounds is crucial for the development of novel therapeutic strategies for neuroblastoma treatment.
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