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.
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