Synthesis, characterization, biological activities, and computational studies of pyrazolyl–thiazole derivatives of thiophene

Abstract

This study reports the synthesis, characterization, and biological evaluation of a series of pyrazolyl–thiazole derivatives of thiophene. Seven compounds were synthesized and characterized using NMR spectroscopy and mass spectrometry. The antimicrobial activities of these derivatives were evaluated against various bacterial (Escherichia coli, Bacillus subtilis, Bacillus megaterium, Staphylococcus aureus) and fungal strains (Aspergillus niger, Aspergillus oryzae, Rhizopus, Candida albicans), demonstrating significant inhibition zones and low minimum inhibitory concentrations (MIC). In addition, the compounds exhibited notable antioxidant activities in DPPH and hydroxyl radical scavenging assays. Computational studies, including density functional theory (DFT) calculations and molecular docking simulations, were performed to understand the electronic properties and binding interactions of the synthesized compounds with biological targets. The molecular docking results supported the experimental findings, highlighting the potential of these pyrazolyl–thiazole derivatives as multifunctional therapeutic agents with both antimicrobial and antioxidant properties.