Biogenic selenium extract-mediated and total Convolvulus oxyphyllus extracts suppress IL6 and COX2 expression: insights from LC–MS metabolite profiling and molecular docking

Inflammation plays a crucial role in many chronic diseases with IL-6 and COX-2 being key mediators. The current article explored the anti-inflammatory potential of Convolvulus oxyphyllus extracts, combining phytochemical profiling, molecular docking, and gene expression analysis to elucidate their mechanisms of action. Total alcohol extract and extract-mediated Se-NPs of C. oxyphyllus were evaluated for their ability to modulate IL6 and COX2 expression using quantitative real-time PCR (qRT-PCR). LC-MS investigation was implemented to identify major phytoconstituents, followed by molecular docking to assess the binding interactions of selected most abundant flavonoid compounds (quercetin, daidzein-8-C-glucoside, kaempferol-7-neohesperidoside, and eriodictyol-7-O-neohesperidoside) with COX-2 (PDB ID: 8ET0) and IL-6 (PDB ID: 4N19). Both extract-mediated Se-NPs and total alcohol extract significantly down-regulated IL6 and COX2 expression (69% and 73%, respectively), comparable to Celecoxib. LC-MS profiling revealed the presence of flavonoids as dominant metabolites, alkaloids, coumarins and other constituents. Molecular docking demonstrated strong ligand-target interactions, with eriodictyol-7-O-neohesperidoside showing the highest binding affinity for COX-2 (- 10.2 kcal/mol) and kaempferol-7-neohesperidoside for IL-6 (- 7.4 kcal/mol), surpassing or matching the standard drug Celecoxib. These outcomes emphasize the therapeutic potential of C. oxyphyllus and its constituent phytochemicals as natural anti-inflammatory agents warranting further in vivo validation.