Abstract
Twelve recent compounds, incorporating several heterocyclic moieties such as pyrazole, thiazole, triazole, and benzotriazole, made in excellent yield up to 37–99.6%. They were tested against
Fusarium oxysporum f
. sp.
albedinis
fungi (Bayoud disease), where the best results are for compounds
2
,
4
, and
5
with IC
50
= 18.8–54.4 μg/mL. Density functional theory (DFT) study presented their molecular reactivity, while the docking simulations to describe the synergies between the trained compounds of dataset containing all the tested compounds (57 molecules) and
F. oxysporum
phytase domain (Fophy) enzyme as biological target. By comparing the results of the docking studies for the Fophy protein, it is found that compound
5
has the best affinity followed by compounds
2
and
4
, so there is good agreement with the experimental results where their IC
50
values are in the following order: 74.28 (
5
) < 150 (
2
) < 214.10 (
4
), using Blind docking/virtual screening of the homology modeled protein and two different tools as Autodock Vina and Dockthor web tool that gave us predicted sites for further antifungal drug design.