RT journal article
T1 Bioactive Potential and Chemical Composition of Vitex agnus-castus L. Leaf Extracts Collected in Algeria: A Combined In Vitro and In Silico Approach
A1 Bramki, Amina
A1 Barboucha, Ghozlane
A1 Benslama, Ouided
A1 Andolfi, Anna
A1 Zohra Makhlouf, Fatima
A1 Smati, Maria
A1 Benouchenne, Djamila
A1 Moussaoui, Mohamed
A1 Bensouici, Chawki
A1 Cimmino, Alessio
A1 García Zorrilla, Jesús
A1 Salvatore, Maria Michela
A1 Masi, Marco
A2 Química Orgánica
K1 Vitex agnus-castus
K1 chemical composition
K1 antioxidant assays
K1 enzymatic assays
K1 antibacterial assays
K1 molecular docking
AB Vitex agnus-castus L., a medicinal plant widespread in the Middle East and Europe, is traditionally used to treat various disorders. In this study, extracts from its leaves, collected in Algeria, were evaluated for their antioxidant, enzymatic, and antibacterial activities through in vitro and in silico studies. The hydroalcoholic extract was fractionated using solvents of varying polarity to isolate bioactive compounds with potential biological effects. Notable levels of total phenolics, flavonoids, and flavonols were detected in the dichloromethane (CH2Cl2) and ethyl acetate (EtOAc) extracts. NMR and GC-MS were used to identify metabolites in the extracts, which were discussed in relation to their biological activities. Antioxidant assays showed that the EtOAc extract had a remarkable effect, particularly in the DPPH• free radicals test (IC50 = 15.68 ± 1.51 μg/mL), while enzymatic assays revealed that the dichloromethane extract moderately inhibited butyrylcholinesterase (IC50 = 133.54 ± 1.45 μg/mL). Antibacterial assays showed that the extracts inhibited the growth of Staphylococcus aureus, Bacillus subtilis, and Escherichia coli strains, with the most significant effect observed for the n-hexane extract, especially against S. aureus and B. subtilis (respectively, 22.33 ± 0.47 and 18.33 ± 0.47 mm diameters). These outcomes were validated via molecular docking simulations on three DNA gyrase enzymes: 3G7E (from E. coli), 3G75 (from S. aureus), and 4DDQ (from B. subtilis), revealing that linolenic and palmitic acids, as well as phytol significantly interacted with these enzymes, showing varying binding affinities and suggesting antibacterial potential against the targeted species E. coli and S. aureus. These findings highlight the potential therapeutic use of V. agnus-castus leaves, encouraging further research into their applicability in the development of plant-derived drugs.
PB MDPI
SN 1420-3049
YR 2025
FD 2025
LK http://hdl.handle.net/10498/36552
UL http://hdl.handle.net/10498/36552
LA eng
DS Repositorio Institucional de la Universidad de Cádiz
RD 05-nov-2026