Chemical profiling of Staurogyne stenophylla via UPLC-HRMS and in silico investigation into its anti-inflammatory potential

Staurogyne stenophylla (Hemsl.) C. B. Clarke ex S. Moore ( S. stenophylla ) has long been recognized in traditional folk medicine for its anti-inflammatory properties. However, its specific bioactive components and underlying molecular mechanisms remain unclear, which limits its scientific application as a novel anti-inflammatory feed additive for livestock and poultry. This study employed ultra-performance liquid chromatography-high-resolution mass spectrometry (UPLC-HRMS) to characterize the chemical profile of the S. stenophylla aqueous extract. A network pharmacology framework was established by retrieving inflammation-related targets from GeneCards and OMIM databases and identifying intersecting targets with the active components. Protein–protein interaction (PPI) networks were constructed via STRING and Cytoscape. Gene ontology (GO) and Kyoto Encyclopedia of genes and genomes (KEGG) enrichment analyses were performed using DAVID. Interactions between core components and targets were verified by CB-DOCK2 molecular docking and Gromacs molecular dynamics (MD) simulations. UPLC-HRMS identified 1,720 chemical components, which were narrowed down to 15 main active components and 72 inflammation-associated intersecting targets. The PPI network highlighted 16 core targets, including SRC, PPARG, TP53, PTGS2, and CASP3. Enrichment analyses indicated that these targets are primarily involved in the NF-κB and MAPK signaling pathways. Molecular docking demonstrated strong binding affinities (< −6.0 kcal/Mol) between 7 core components (e.g., morin, Glabridin, apigenin) and 5 key targets. Notably, MD simulations revealed that the Glabridin-PTGS2 complex formed a distinct stable conformation with superior stability. This study elucidates that S. stenophylla exerts anti-inflammatory effects through a multi-component, multi-target mechanism, primarily by modulating the NF-κB and MAPK pathways. These findings provide a theoretical basis and scientific support for developing S. stenophylla as a functional feed additive to improve health in livestock and poultry farming.