# Novel Triazole-Carbohydrazide hydrazones with dual antioxidant and antibacterial potential

## TL;DR

Researchers created new chemical compounds that show strong antioxidant and antibacterial properties, making them promising for future drug development.

## Contribution

The study introduces novel triazole-carbohydrazide hydrazones with dual antioxidant and antibacterial activity, supported by experimental and computational analyses.

## Key findings

- Compounds NM-7 and NM-10 showed antioxidant activity comparable to ascorbic acid.
- Selected compounds exhibited significant antibacterial effects, especially against Gram-positive bacteria.
- Molecular docking and DFT calculations confirmed the compounds' stability and binding affinity.

## Abstract

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.

The online version contains supplementary material available at 10.1038/s41598-025-26016-x.