Phytochemical Composition and Biological Potential of <i>Eruca vesicaria</i> (L.) Cav.: In Vitro, In Vivo, and In Silico Evaluation

Eruca vesicaria, a traditionally used medicinal plant from Algeria, was investigated for its phytochemical composition and biological activities through integrated in vitro, in vivo, and in silico approaches. Sequential solvent extraction produced four fractions-chloroform, ethyl acetate, butanol, and aqueous-that were analyzed for total phenolic and flavonoid contents and subjected to LC-MS/MS profiling. Antioxidant, antimicrobial, and anti-inflammatory activities were assessed using in vitro assays, in vivo models, and molecular docking simulations. LC-MS/MS analysis identified sixteen bioactive compounds, notably quercetin, luteolin, rutin, oleuropein, and sinapic acid. The ethyl acetate extract exhibited the highest phenolic (133.61 ± 1.25 mg GAE/g) and flavonoid (47.77 ± 1.10 mg QE/g) contents, along with potent antioxidant activity (DPPH IC₅₀ = 0.164 ± 0.001 mg/mL) and strong antibacterial effects, particularly against Escherichia coli and Staphylococcus aureus. The butanol extract was the most effective against Candida albicans. In vitro anti-inflammatory activity was confirmed by inhibition of protein denaturation (65.3%), and notably, this is the first report of in vivo anti-inflammatory activity of E. vesicaria, with butanol and aqueous extracts significantly reducing carrageenan-induced paw edema in mice. Acute toxicity tests confirmed safety at doses up to 5000 mg/kg, while molecular docking indicated strong interactions between key compounds and inflammation-related targets. These findings highlight E. vesicaria as a promising source of safe and effective natural therapeutic agents, supporting its traditional use and providing a basis for future pharmacological development.