Synthesis, characterization, DFT calculations, antimicrobial activity, molecular docking, and ADMET study of new pyrazole-carboxamide derivatives

An efficient one-step synthesis of carboxamides from pyrazole acid was achieved using thionyl chloride as an activating agent. Thirteen new pyrazole carboxamide derivatives were synthesized and characterized through spectroscopic and spectrometric techniques. These compounds were evaluated for antifungal activity against Candida albicans, Aspergillus brasiliensis, and Saccharomyces cerevisiae. Notably, compounds R5, R11, and R 13 showed significant antifungal efficacy, while none exhibited antibacterial activity against Escherichia coli. To further our understanding, a computational DFT analysis revealed crucial information about the structure, electronic proprieties, and reactivity of these materials. The experimental results were supported by molecular docking analysis, reinforcing the validity of the results. Extending our exploration, an analysis of the pharmacokinetic properties and toxicity by ADMET profiling confirmed the safe use of these newly synthesized compounds, paving the way for promising applications in the medical field.