Design, synthesis, structural characterization, and antioxidant potential of novel triazole- and oxadiazole-based hydrazide-hydrazone derivatives: spectroscopic, DFT, and molecular docking studies.

ABSTRACT: A novel series of hydrazide-hydrazone derivatives incorporating 1,2,4-triazole and 1,2,4-oxadiazole scaffolds was synthesized through multistep condensation and cyclization reactions starting from 4-nitrobenzohydrazide. The structures of the synthesized compounds (MI-1 to MI-9) were confirmed by FTIR, ¹H NMR, and ¹³C NMR spectroscopy, complemented by elemental and mass analyses. Their antioxidant potential was assessed in vitro using the 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging assay, where several derivatives demonstrated comparable or superior activity to ascorbic acid. To elucidate structure-activity relationships, density functional theory (DFT) calculations were performed to analyze optimized geometries, frontier molecular orbitals (HOMO-LUMO), and

SUBMITTER: Abdo MA 

PROVIDER: S-EPMC12849251 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature