Effective design, spectroscopic characterization, antifungal activity, and computational analysis of new pyrazole and tetrazole derivative compounds

In this study, six novel heterocyclic compounds were synthesized and identified using a creative and economical approach. Ethyl acetoacetate reacts with 4-cyanobenzaldehyde to afford the corresponding ethyl 2-(4-cyanobenzylidene)-3-oxobutanoate derivative (1). The latter compound was used as an important substance to create five new heterocyclic derivatives that have tetrazole and pyrazole-5-one rings. Also, newly synthesized compounds were characterized by spectral data (FTIR, ¹H-NMR, ¹³C-NMR, and mass spectroscopy). Finally, the antifungal evaluation of some newly synthesized compounds was screened in vitro against Fusarium Oxysporum. Computational analysis to determine the molecular docking of the tetrazole derivative on the protein of the aforementioned fungus (6MA7) and compare the results with the fluconazole drug. Additionally, biological capacity tests for these compounds revealed favorable findings. KEY WORDS: Ethyl acetoacetate, Microwave irradiation, Pyrazole, Tetrazole Bull. Chem. Soc. Ethiop. 2026, 40(2), 271-281 DOI: https://dx.doi.org/10.4314/bcse.v40i2.1