Publications internationales
Résumé: Our study focused on the investigation of the antifungal efficacy of the essential oil derived from the clove plant and its major constituent, eugenol, against a fungal strain “Fusarium proliferatum”. The essential oil was obtained by hydrodistillation and the main compound eugenol, was isolated. The evaluation of the antifungal potential was carried out by the dilution method, to determine the evolution of the mycelial growth in contact with the essential oil and with the chemical fungicide “Agriconazole” used as a reference control. The essential oil showed significant efficacy at 100 µl ml−1; whereas, eugenol, and the reference control, showed a complete inhibitory effect at 50 μl ml−1. The in silico study including molecular dock ing, DFT and ADMET analysis was conducted to confirm the in vitro assay. Molecular docking results indicate that eugenol indeed functions as a potent inhibitor of Trichodiene Synthase for Fusarium sp, thus elucidating its fungicidal activity.
Résumé: In order to valorize Algerian aromatic and medicinal plants, this study focused on both the evaluation of the antifungal activity of Pelargonium graveolens essential oil against the citrus fungus Fusarium proliferatum and the in-silico study of its fractions. Moreover, the results showed a strong antifungal potential of all tested essential oil (EO) concentrations compared to the commercial fungicide Agriconazole. Five major molecules that, to our knowledge, have not been the subject of any theoretical study are selected to perform the in-silico study. The stability and molecular reactivity of these five molecules were computed using the HOMO-LUMO energies, en ergy gap, chemical potential (μ), electronegativity (χ), hardness (η), and softness (S) values. In silico analysis through molecular docking and pharmacokinetic evaluation was used to assess its antifungal activity and drug- likeness property. The in silico DFT, ADMET, molecular docking, and molecular dynamics studies confirm that the results have a greater affinity with the in vitro tests carried out for the selection of new antifungal products of natural origin.