Comprehensive Phytochemical, Antioxidant, and Antibacterial Analysis of Vitex agnus-castus L. Essential Oil (VACEO): Insights from ADMET and Molecular Docking Studies DOI Creative Commons
Dounia Azzouni, Soukaina Alaoui Mrani,

Fadoua Bahij

и другие.

Pharmaceuticals, Год журнала: 2025, Номер 18(4), С. 462 - 462

Опубликована: Март 25, 2025

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

Язык: Английский

Comprehensive Phytochemical, Antioxidant, and Antibacterial Analysis of Vitex agnus-castus L. Essential Oil (VACEO): Insights from ADMET and Molecular Docking Studies DOI Creative Commons
Dounia Azzouni, Soukaina Alaoui Mrani,

Fadoua Bahij

и другие.

Pharmaceuticals, Год журнала: 2025, Номер 18(4), С. 462 - 462

Опубликована: Март 25, 2025

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

Язык: Английский

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