Tetraclinis articulata (Vahl) Mast., Mentha pulegium L., and Thymus zygis L. essential oils: Chemical composition, antioxidant and antifungal properties against postharvest fungal diseases of apple, and in vitro, in vivo, and in silico investigation

Abstract

Essential oils (EOs) are bioactive chemicals derived from the extraction of aromatic and medicinal plants. They have many benefits, including antioxidant and antifungal activity. The present study aims to evaluate the phytochemical composition of Tetraclinis articulata (Vahl) Mast., Mentha pulegium L., and Thymus zygis L. with biological evaluation and its molecular docking study. The three species studied were collected from the Taza region in north-eastern Morocco. The chemical composition of the EOs was analyzed by gas chromatography coupled with mass spectrometry, and the antioxidant activity was evaluated by 2,2-diphenyl-1-picrylhydrazyl analysis. The antifungal activity of the studied EOs was tested against apple rot fungi at different concentrations in vitro and in vivo against Botrytis cinerea and Penicillium expansum. Fruit quality parameters and molecular docking of biological activities were also evaluated. The results of this study showed that the EOs of T. articulata (Vahl) Mast. were rich in monoterpenic hydrocarbons (57.71%), whereas M. pulegium L. and T. zygis L. were rich in oxygenated monoterpenes (95.54%). In this study, the EO of T. zygis L. was found to have the highest antioxidant potency (IC50 = 7.60 ± 0.48 µg/mL), and the efficacy of the EO of this plant against the two pathogens tested is greater than that of the other two plants. Molecular docking results showed important activity, including ligand binding affinity to the active site of the receptor of each fungal strain, hydrogen bonds, hydrophobic bonds, and interactions for antifungal and antioxidant activities.

Keywords

• molecular docking
• gc-ms analysis
• apple diseases
• essential oils
• quality parameter
• antifungal and antioxidant properties