ArticleBMC chemistry2026
Design, synthesis, and evaluation of novel triazole-based carbohydrazide derivatives with notable antioxidant activity: an integrated experimental and DFT study.
Article in BMC chemistry, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
A series of novel heterocyclic compounds based on 5-methyl-1-(p-tolyl)-1H-1,2,3-triazole-4-carbohydrazide were designed, synthesized, and evaluated for antioxidant activity. The synthesized derivatives included phthalimide (NA-1, NA-2), cyanoacetamide (NA-3), pyridine-based (NA-4), and hydrazonoyl cyanide (NA-5 to NA-8) analogs. Structural confirmation was achieved through IR, NMR (1H and 13C), and MS analyses. Antioxidant activity was assessed using the DPPH radical-scavenging assay, with ascorbic acid as a reference. Compounds NA-2 (IC50 = 0.072 ± 0.272 mg/mL), NA-5 (IC50 = 0.029 ± 0.135 mg/mL), and NA-6 (IC50 = 0.096 ± 0.085 mg/mL) showed notable activity. DFT calculations suggested favorable electronic properties and hydrogen-bonding potential, supporting their antioxidant behavior. In silico pharmacokinetic analysis (SwissADME) showed acceptable drug-likeness with limited violations in some analogs with Lipinski’s rule of five, indicating acceptable drug-likeness. Bioavailability scores were generally 0.55, except NA-7 (0.11).
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