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

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 (IC₅₀ = 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.