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Phytochemicals From Vicia onobrychioides: HPLC-DAD, GC-MS Analysis, In Vitro Biological Activities and In Silico
Fatima Belahssini1, Zina Allaoua1, Imane Benabdelaziz1
1Laboratory of Chemistry and Environmental Chemistry (LCCE), Faculty of Matter Sciences, Department of Chemistry, University of Batna 1, Batna, Algeria.
Chemistry & Biodiversity
|June 15, 2026
Summary
Vicia onobrychioides contains high levels of phenolic compounds like rosmarinic acid, showing potent antioxidant and antibacterial activities. Computational studies confirm rosmarinic acid as a key bioactive compound for potential pharmaceutical use.
Area of Science:
- Phytochemistry and Natural Products
- Computational Chemistry
- Pharmacology
Background:
- Vicia onobrychioides, a member of the Fabaceae family, is explored for its potential medicinal properties.
- Understanding the phytochemical profile and bioactivities of lesser-known plant species is crucial for drug discovery.
Purpose of the Study:
- To characterize the metabolite profile of Vicia onobrychioides.
- To evaluate its in vitro antioxidant, antibacterial, and anti-inflammatory activities.
- To elucidate the molecular mechanisms underlying its bioactivities using in silico methods.
Main Methods:
- Phytochemical analysis using High-Performance Liquid Chromatography with Diode-Array Detection (HPLC-DAD) and Gas Chromatography-Mass Spectrometry (GC-MS).
- In vitro assays for antioxidant (DPPH assay), antibacterial (agar diffusion), and anti-inflammatory activities.
- In silico studies including Density Functional Theory (DFT), molecular docking, molecular dynamics (MD) simulations, and Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) predictions.
Main Results:
- High total phenolic content was detected. Six phenolic compounds, including rosmarinic acid, quercetin, and chlorogenic acid, were identified by HPLC-DAD. GC-MS identified 62 compounds, primarily fatty acids and triterpenoids.
- The butan-1-ol extract exhibited strong antioxidant activity (IC50 = 18.23 µg/mL). The petroleum ether extract showed significant antibacterial activity against Salmonella enterica (MIC = 6.25 mg/mL).
- In silico analysis revealed lower HOMO-LUMO gaps for phenolics, indicating higher reactivity. Rosmarinic acid demonstrated superior electronic properties, strong binding affinities (up to -127.93 kcal/mol), and favorable ADMET profiles, suggesting it as the primary bioactive compound.
Conclusions:
- Vicia onobrychioides is a rich source of bioactive phytochemicals, particularly rosmarinic acid.
- Rosmarinic acid is identified as a multitarget compound responsible for the observed antioxidant and antibacterial effects.
- The plant holds promise for pharmaceutical and nutritional applications due to its therapeutic potential.
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