In vitro and in silico evaluation of antioxidant, anti-inflammatory, and antidiabetic activities of Allium schoenoprasum leaf extracts

Allium schoenoprasum L. (Amaryllidaceae) is a widely distributed herb traditionally used for cardiovascular, respiratory, and urinary health, with recent studies highlighting its antioxidant, anti-inflammatory, anticancer, and antihypertensive activities. The present study aimed to evaluate the antioxidant, anti-inflammatory, and antidiabetic activities of methanolic and aqueous extracts of A. schoenoprasum L. using in vitro assays, alongside comprehensive in silico analyses to explore the molecular interactions and pharmacological potential of its phytochemicals. Phytochemical quantification revealed that the methanolic extract possessed the highest total phenolic (101.26 ± 9.07 mg GAE/g) and flavonoid contents (49.21 ± 4.11 mg QE/g), which correlated with pronounced antioxidant activity (IC₅₀ = 111.46 ± 1.99 µg/mL). The same extract also demonstrated notable anti-inflammatory potential (IC₅₀ = 114.57 ± 1.29 µg/mL). GC-MS profiling identified a diverse range of compounds, from which nine representative phytochemicals were selected for geometry optimization using density functional theory (DFT) at the B3LYP/6–31 + G (d, p) level. In vitro antidiabetic evaluation showed significant inhibitory activity against α-amylase (IC₅₀ = 65.05 µg/mL) and α-glucosidase (IC₅₀ = 79.46 µg/mL). Molecular docking analysis indicated that 9,12-octadecadienoic acid, methyl ester (C-1; −6.5 kcal/mol) and hexadecanamide (C-6; −6.3 kcal/mol) exhibited the highest binding affinities toward human pancreatic α-amylase (PDB ID: 4GQQ), suggesting a possible association with the observed biological activity, although no direct attribution can be made without compound isolation and validation. Molecular dynamics simulations using YASARA confirmed protein-ligand stability and conformational adaptability. Additionally, ADMET and PASS analyses suggested favorable pharmacokinetic profiles and diverse biological activities. Collectively, these findings provide a robust foundation for future in vivo studies and highlight A. schoenoprasum L. as a promising candidate for therapeutic development.