Comprehensive Phytochemical, Antioxidant, and Antibacterial Analysis of Vitex agnus-castus L. Essential Oil (VACEO): Insights from ADMET and Molecular Docking Studies

Azzouni, Dounia ORCID: https://orcid.org/0000-0001-7245-5205, Alaoui Mrani, Soukaina, Bahij, Fadoua, Zejli, Hind ORCID: https://orcid.org/0000-0002-9827-4223, Alanazi, Mohammed M. ORCID: https://orcid.org/0000-0002-0483-8113, Fadili, Driss ORCID: https://orcid.org/0000-0002-5079-5484, El Moussaoui, Abdelfattah, Mahmoud, Ayman M ORCID: https://orcid.org/0000-0003-0279-6500 and Taleb, Mustapha (2025) Comprehensive Phytochemical, Antioxidant, and Antibacterial Analysis of Vitex agnus-castus L. Essential Oil (VACEO): Insights from ADMET and Molecular Docking Studies. Pharmaceuticals, 18 (4). 462. ISSN 1424-8247

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Abstract

Background/Objectives: The phytochemical composition, antioxidant, and antibacterial properties of Vitex agnus-castus L. essential oil (VACEO), extracted from fruit harvested in the Middle Atlas region of Morocco, were investigated. Methods/Results: A full chemical analysis of VACEO was performed to identify the principal components of the oil using GC–MS, demonstrating that caryophyllene (13.87%), 1-(4-Isopropylphenyl)-2-methylpropyl acetate (12.20%), and τ-Cadinol (5.41%) were the most important constituents of this oil. In addition, antioxidant activity was evaluated using DPPH, FRAP, TAC, and beta-carotene bleach tests; the oil demonstrated an IC50 of 0.93 ± 0.03 mg/mL (DPPH), an EC50 of 0.146 ± 0.004 mg/mL (FRAP), and a total antioxidant capacity of 0.794 ± 0.02 mg BHT equivalent/g EO, with relative antioxidant activity at 72.69 ± 0.3%. Antibacterial assays revealed inhibition diameters ranging from 13.25 ± 1.00 mm to 21.11 ± 0.25 mm, with minimum inhibitory concentrations (MICs) ranging from 0.02–0.04 mg/mL against Escherichia coli, Staphylococcus aureus, Bacillus subtilis, and Pseudomonas aeruginosa. Moreover, ADMET analysis suggested VACEO potential for drug development, with specific insights into pharmacokinetics, safety, and molecular docking, clarifying its interactions with key bacterial proteins. Conclusions: These results confirm the promising therapeutic and pharmaceutical potential of VACEO through its bioactive compounds.