Echinochloa colona (L.) Link: Chemical constituents, in vitro COX-2 inhibitory activity and in silico study

Echinochloa colona (L.) Link (Poaceae) is considered one of the world's most problematic grass weeds, impacting numerous crops globally. Phytochemical investigation of the entire plant using TLC and column chromatography has led to the isolation of nine compounds. Based on NMR spectroscopy, they were identified as tricin (1) , tricin 7-O- β -D-glucoside (2) , a mixture of salcolin C & D (3) , salcolin A (4) , aegicin A (5) , tachioside (6) , a mixture of β -sitosterol & stigmasterol (7) , β -sitosterol-3-O- β -D-glucoside (8) , and docosanoic acid (9) . Compounds 2 – 6 and 9 are reported for the first time in the genus Echinochloa , while 7b and 8 are newly identified in E. colona . The chemotaxonomic significance of 1 – 9 has been discussed revealing compounds 1 – 5 of potential chemotaxonomic significance. In vitro COX-2 inhibition assay identified compounds 9 and 5 as the most active, with IC 50 values of 0.945 μM and 1.222 μM, respectively, compared to celecoxib (0.366 μM). Molecular docking revealed that compound 1 exhibited strong binding affinity at the COX-2 active site, followed by compounds 6 and 9 , supporting their potential as anti-inflammatory agents. Pharmacokinetic profiling of compound 1 indicated favorable ADME properties, including high gastrointestinal absorption, good bioavailability, and no violations of Lipinski's rules or PAINS alerts. These findings highlight the therapeutic potential of E. colona metabolites in inflammation-related disorders. • Nine compounds were identified from E. colona. • Six compounds are not previously reported from the genus. • Tricin derivatives showed promising anti-inflammatory potential against COX-2. • Tricin satisfies the pharmacokinetic features of drug likeliness requirements. • Tricin showed good binding affinities with COX-2.