Unveiling the bioactive potential and chemical profiling of Oenothera glazioviana extracts: chromatographic, spectrophotometric, and in silico approaches

Oenothera glazioviana, a largely uninvestigated member of the Onagraceae family, represents a rich source of bioactive natural compounds. This study provides the first integrated analysis of its aerial parts, combining detailed phytochemical profiling, in vitro antioxidant, antimicrobial and anticancer evaluation, enzyme inhibitory assessment, and in silico molecular docking. LC–MS profiling identified phenolic acids, flavonoids, ellagitannins, and minor secondary metabolites, with ethanol–water and water extracts exhibiting the highest phenolic content. Antioxidant potential, assessed using multiple in vitro assays, was highest in the ethanol–water extract (ABTS: 1594.85 mg TE/g; CUPRAC: 675.58 mg TE/g), highlighting the preferential extraction of hydrophilic phenolics. Enzyme inhibition studies demonstrated selective modulation of acetylcholinesterase (2.45 mg GALAE/g), tyrosinase (64.72 mg KAE/g), and α-glucosidase (1.13 mmol ACAE/g). The ethanol-water extract also possessed good antimicrobial activity on the tested microbial strains. In anticancer studies, the results showed that the ethyl acetate extract had significant anticancer activity on AGS and HeLa cells with IC50 values of 12.00 ± 0.15 and 34.27 ± 2.36 μg/mL, respectively, and with low cytotoxicity against a non-cancerous control - HaCaT. Furthermore, molecular docking and molecular dynamics simulations were performed to elucidate the molecular basis of the extracts' anticancer, anti-enzymatic, and antimicrobial activities. These findings highlight O. glazioviana as a versatile source of bioactive compounds with promising pharmacological and nutraceutical potential, paving the way for future studies on their structure–activity relationships, bioavailability, and in vivo efficacy.