The antifungal activity prediction and the toxicity of the main phytoconstituents of an apiaceous species from Algeria
Author(s): Elkolli Meriem*, Elkolli Hayet and Bouzid Djihane
Abstract
The aim of this work was to determine the constituent(s) responsible for the pre-established in vitro antifungal activity of the whole essential oil of the Apiaceous species Daucus crinitus. To this end, eight fungal proteins, with different roles in the cell, were targeted (2QZX, 1BWK, 5FRB, 6K3H, 1EAG, 5UIV, 7WJM and 8JZN) by the major compounds of the essential oil. To investigate how the selected phytocompounds interact with the enzym’s active sites, we employed a molecular docking study using Autodock Vina integrated into PyRx. Molinspiration Cheminformatics free web services and SwissADME free online tools were used to predict physicochemical and pharmacokinetic parameters, while OSIRIS Property Explorer online tools were used to predict toxicity risks. The β-caryophellene recorded the best energies with three enzymes; 5FRB, 8JZN and 7WJM with -8.6, -7.6 and -7.4 kcal/mol respectively, followed by Germacrene D, Isochavicol isobutyrate and β-sesquiphellandrène with binding energies sometimes close to those of the natural ligands of enzymes. The isochavicol isobutyrate, which is the major compound of the oil (39%), showed excellent pharmacokinetic properties without toxicity. This study suggests that the essential oil constituents could enhance the efficacy of antifungal drugs with the potential benefit of reducing the use of the latter in order to limit or slow down antibiotic resistance.
