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

<b>Background/Objectives:</b> The phytochemical composition, antioxidant, and antibacterial properties of <i>Vitex agnus-castus</i> L. essential oil (VACEO), extracted from fruit harvested in the Middle Atlas region of Morocco, were investigated. <b>Methods/Results:</b> 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 <i>Escherichia coli</i>, <i>Staphylococcus aureus</i>, <i>Bacillus subtilis</i>, and <i>Pseudomonas aeruginosa</i>. 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. <b>Conclusions:</b> These results confirm the promising therapeutic and pharmaceutical potential of VACEO through its bioactive compounds.