Synthesis, Spectroscopic Characterization, Antimicrobial Activity, and Molecular Docking Studies of Benzofuran–Pyrazole‐Linked 1,2,3‐Triazole‐4‐Carbohydrazide Derivatives

ABSTRACT

Antimicrobial resistance (AMR) highlights the need for structurally diverse antimicrobial chemotypes. Herein, 10‐benzofuran–pyrazole‐linked 1,2,3‐triazole‐4‐carbohydrazide derivatives ( 9a to 9j ) were designed and synthesized through a molecular hybridization strategy. The compounds were obtained in 45%–90% yields and characterized by Fourier‐transform infrared (FT–IR), ¹ H nuclear magnetic resonance (NMR), ¹³ C NMR, and mass spectrometry. Preliminary antimicrobial screening against four bacterial and three fungal strains using the agar‐diffusion method identified 9h and 9j as comparatively active derivatives. Compound 9j (2‐NO ₂ ) showed the highest recorded inhibition‐zone diameter (2.9 cm) against both Staphylococcus aureus and Escherichia coli . Molecular docking using PyRx/AutoDock Vina indicated favorable binding of 9j to S. aureus tyrosyl‐tRNA synthetase (Protein Data Bank (PDB) ID 1JIJ; −11.1 kcal mol ⁻¹ ) and Candida albicans N‐myristoyltransferase (PDB ID 1IYL; −12.2 kcal mol ⁻¹ ). The combined structural and biological trends provide a basis for further investigation of this scaffold. However, the agar‐diffusion data are preliminary, and docking predictions do not establish an antimicrobial mechanism or target engagement. Further quantitative antimicrobial and mechanistic studies are required.