Anticandidal, molecular docking, antioxidant, and cytotoxic effects of the essential oil of Vitex gardneriana Schauer.

Vitex gardneriana Schauer, known as "Jaramataia", is widely used in folk medicine for its anti-inflammatory and analgesic properties. This study aimed to determine the chemical composition and evaluate the antifungal, antioxidant, and cytotoxic effects of the essential oil (EO) from its leaves. The EO was obtained via hydrodistillation and analyzed by GC-FID, identifying 16 components, with trans-calamenene (25.31%), 6,9-guaiadiene (18.33%), and caryophyllene oxide (15.14%) as major compounds. Antifungal activity was assessed by broth microdilution, showing a MIC of 5 mg/mL for all strains. A synergistic effect was observed when combined with amphotericin B, reducing the EO's inhibitory concentration by over 30-fold. Antioxidant activity (DPPH method) showed an IC50 of 85.86 mg/mL, while hemolytic assays on human erythrocytes showed an IC50 of 20 mg/mL. Molecular docking revealed a stronger affinity of EO compounds to Sap5 (-7.3 kcal/mol) than Als3 (-6.2 kcal/mol), with some ligands (e.g., 1-epi-cubenol, caryophyllene oxide) binding to different regions than amphotericin B. These findings suggest that V. gardneriana EO has moderate antifungal activity. However, it shows promising potential when combined with conventional antifungal agents and supports future research toward the development of therapeutic formulations.