Novel Triazole-Carbohydrazide hydrazones with dual antioxidant and antibacterial potential

In this study, a novel series of triazole-based carbohydrazide hydrazones (NM-1 to NM-11) was synthesized and structurally characterized using spectroscopic methods including FT-IR, ¹H NMR, ¹³C NMR, and mass spectrometry. The antioxidant activity of the synthesized compounds was assessed via the DPPH assay, revealing that compounds NM-7 and NM-10 exhibited potent radical scavenging capacity with IC₅₀ values of 0.04 ± 0.05 and 0.06 ± 0.07 mg/mL, respectively, approaching that of ascorbic acid. Antibacterial evaluation against Gram-positive (Staphylococcus aureus, Bacillus subtilis) and Gram-negative (Klebsiella pneumoniae, Enterobacter cloacae) strains demonstrated that compounds 5, NM-7, NM-8, and NM-10 had significant inhibitory effects, particularly against Gram-positive bacteria. Molecular docking studies targeting E. coli DNA gyrase B (PDB ID: 6YD9) corroborated the biological findings, with compound 5 showing the highest binding affinity (-7.47 kcal/mol). Furthermore, density functional theory (DFT) calculations provided insights into electronic structures and reactivity descriptors, supporting the stability and bioactivity of selected derivatives. These findings collectively highlight the dual therapeutic and functional potential of these carbohydrazide-based molecules as promising candidates for further development in antimicrobial and antioxidant applications.