ArticleFrontiers in bioinformatics2026
Licorice-derived prenylated chalcones alleviate knee osteoarthritis via multi-target modulation of PI3K-Akt, MAPK and HIF-1α signaling: an integrative UPLC-Q-TOF-MS/MS, network pharmacology and molecular dynamics study.
Article in Frontiers in bioinformatics, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Knee osteoarthritis (KOA) remains a leading cause of global disability, yet no disease-modifying osteoarthritis drug (DMOAD) has been approved. This exploratory computational study aimed to elucidate the potential bioactive basis and mechanism of action of a clinically used licorice extract against KOA. UPLC-Q-TOF-MS/MS profiling identified 1,071 metabolites, among which prenylated chalcones-including glabrene, 4'-O-methylglabridin, butein and echinatin-were selected as candidate chemotypes for further investigation based on their known pharmacological activities and relative abundance. Network pharmacology revealed 309 overlapping targets between these constituents and KOA-related genes; topological analysis identified TNF, AKT1, GAPDH and HIF1A as highly connected nodes. Functional enrichment indicated that PI3K-Akt, MAPK and HIF-1α pathways are among the principal predicted intervention axes. Molecular docking showed favorable predicted binding energies (≤-8.4 kcal mol
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