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LC-MS/MS metabolite profiling, molecular networking and cyclooxygenase inhibition activity of Hornstedtia conoidea and Etlingera elatior extracts: In vitro and in silico insights
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DOI：10.1016/j.jpba.2026.117469.png)
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Abstract
En 中文
Inflammation is a complex physiological response implicated in infectious and metabolic diseases. Although nonsteroidal anti-inflammatory drugs (NSAIDs) effectively reduce inflammation through cyclooxygenase (COX) inhibition, their poor isoform selectivity often leads to gastrointestinal and renal side effects. To explore natural alternatives, the anti-inflammatory activity and untargeted metabolite profiles of two Zingiberaceae species, Etlingera elatior (EE) inflorescence and the Philippine endemic Hornstedtia conoidea (HC) infructescence, were investigated. LC-MS/MS-based metabolite profiling combined with molecular networking revealed a diverse array of polyphenolic phytochemicals in both plants. Crude methanol-water extracts of EE and HC inhibited COX activity in vitro, with EE exhibiting stronger inhibition. Molecular docking demonstrated moderate to strong binding affinities of polyphenols toward both COX isoforms, with oligomeric procyanidins favoring COX-1 and flavonoid glycosides preferentially accommodated in COX-2. Molecular dynamics simulations of top-ranked complexes confirmed stable ligand binding, preserved structural integrity, and isoform-specific stabilization patterns. Comparative metabolomic analysis indicated that differences between EE and HC were primarily driven by phenolic compounds, with cyanidin glycosides as differentially abundant metabolites with theoretical binding preference to COX-2 isoform over COX-1. Overall, this integrative strategy combining metabolomics, bioassays, and computational modeling provides molecular-level insights supporting EE and HC as promising sources of natural COX inhibitors.
Keywords:
LC-MS metabolomics
Molecular networking
Hornstedtia conoidea
Cyclooxygenase
Zingiberaceae
Molecular dynamics
Journal
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3.1
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1.5W
Citations:
2.5W
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