ArticleChemistry & biodiversity2026
Exploring the Anti-Inflammatory Molecular Mechanism of Gentiana szechenyii Kanitz. Based on UPLC-MS/MS Combined With Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation.
Article in Chemistry & biodiversity, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Elucidating the Material Basis and Receptor Mechanism of Bitterness inFoods (Basel, Switzerland) · 2026Article
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8 authors.
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Abstract
This study explored the anti-inflammatory mechanisms of Gentiana szechenyii Kanitz. (GS), a Tibetan medicinal herb, by combining UPLC-MS/MS, network pharmacology, molecular docking, and molecular dynamics (MD) simulation. Using the lipopolysaccharide (LPS)-induced RAW264.7 cell inflammation model, the anti-inflammatory effect of GS was confirmed by detecting the release amount of nitric oxide (NO) and the levels of inflammatory factors tumor necrosis factor (TNF) and interleukin-6 (IL-6). UPLC-MS/MS identified 40 constituents, whereas network analysis predicted 5 core compounds (isovitexin 4',7-diglucoside, loganin, isoorientin-2″-O-glucoside, gentiopicroside, sweroside), 5 key targets (TNF, IL-6, GAPDH, epidermal growth factor receptor [EGFR], HSP90AA1), and three critical pathways (PI3K-Akt, hypoxia inducible factor-1 [HIF-1], IL-17). Molecular docking showed strong binding between core compounds and targets; the binding energies were all lower than -5 kcal mol
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