Abstract
•Several L1-L10 pyrazole-derivatives were prepared via a one-step condensation reaction in good yields.•The desired ligands were characterized by CHN, FT-IR, UV-vis., MS, and NMR analyses.•The antifungal properties of L1-L10 against Fusarium Oxysporum Albedinis (FOA) were evaluated experimentally.•POM and DFT/Docking analyses bioinformatics calculations were used to explain the exponential result.
Nowadays, facile and short synthesis of new antifungal pyrazole-derivatives ligands has attracted increasing attention due to their simplicity and effectiveness. In here, we have prepared a new family of pyrazole in one step by condensation of [NNOH:(1H-pyrazol-1-yl)methanol], [NCOH:(3,5-dimethyl-1H-pyrazol-1-yl)methanol], and [NOCOH:ethyl1-(hydroxymethyl)-5-methyl-1H-pyrazole-3carboxylate] with several amines ligands. All structures of L1-L10, were structured by spectroscopies methods, particularly FTIR, 1H-NMR, 13C-NMR, plus (EA%)-elemental analysis, as well as, the evaluation of its antifungal properties against Fusarium Oxysporum Albedinis (FOA). The important substantial results were obtained for the compounds L1, L4, L5 and L8 with MIC50 78-92 µg/mL. Bioinformatics calculations (POM and DFT/Docking analyses) were used to predict and optimize these antifungal results. Both experimental and theoretical results showed a good agreement.
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