Discovery of Imidazo[1,2‐a]pyrimidine–Schiff Base Derivatives as Potent Antifungal Agents Against Fusarium oxysporum f. sp. albedinis: Synthesis, Crystal Structure, Biological Evaluation, Homology Modeling, and Docking Analysis

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ABSTRACTBayoud disease, which is caused by the fungus Fusarium oxysporum f. sp. albedinis (FOA), is a severe threat to date palm cultivation in North Africa and the Middle East; thus, effective antifungal treatments are urgently required. In response to this, the present study develops, characterizes, and tests imidazo[1,2‐a]pyrimidine–Schiff base derivatives as potential antifungal compounds. A series of these derivatives (labeled IMP‐1 to IMP‐6) was obtained using a facile conventional synthetic route that holds the potential for scalable production. The structures of the samples were characterized using traditional spectroscopic techniques, while IMP‐1 and IMP‐3 were subjected to single‐crystal X‐ray diffraction analysis to verify the structural assignment of the synthesized compounds. Screening analysis of the antifungal activity of the IMPs against FOA demonstrated remarkable inhibition effects, with IC50 values ranging from 4.7 to 2.6 μg/mL. In particular, IMP‐6 demonstrated exceptional potency, with an inhibition rate exceeding 97% at a low concentration of only 16.42 μM, thus outperforming many previously reported antifungal compounds. Homology modeling and molecular docking analysis were also conducted to understand how these novel antifungal agents interact with their target, with the experimental and theoretical approaches producing consistent results.