Phytochemicals From Vicia onobrychioides : HPLC‐DAD, GC‐MS Analysis, In Vitro Biological Activities and In Silico Studies

ABSTRACT A phytochemical investigation of Vicia onobrychioides (Fabaceae) was conducted using HPLC‐DAD and GC–MS to characterize its metabolites profile and evaluate its in vitro antioxidant, antibacterial, and anti‐inflammatory activities combined with in silico studies. Polyphenol quantification revealed high phenolic content. Six phenolic compounds, including quercetin, rosmarinic acid, and chlorogenic acid, were identified through HPLC‐DAD, while GC–MS revealed the occurrence of 62 compounds, mainly fatty acids and triterpenoids. The butan‐1‐ol extract showed the strongest antioxidant activity (IC 50 = 18.23 ± 0.36 µg/mL), whereas the petroleum ether extract exhibited notable antibacterial activity against Salmonella enterica (50 ± 0.74 mm; MIC = 6.25 mg/mL). To rationalize these results, an integrated in silico approach (DFT, molecular docking, molecular dynamics simulations, and ADMET) was applied. Phenolic compounds exhibited lower HOMO–LUMO gaps (ΔE = 3.98–4.95 eV) than lipidic constituents (6.12–7.69 eV), indicating higher reactivity. Rosmarinic acid displayed optimal electronic properties and the strongest binding affinities (up to −127.93 kcal/mol), supported by stable MD behavior. Bioavailability analysis suggested favorable drug‐like properties for phenolics. Thus, rosmarinic acid is identified as the principal multitarget bioactive compound underlying the observed activities. These findings obviously stand V. onobrychioides as a promising source of phytochemicals, having interesting therapeutic properties, for pharmaceutical and nutritional purposes.