ArticleDrug design, development and therapy2026
Novel Hybrid Scaffold of Pyrazole, Thiazole, and [1,2,3]triazole: Eco-Friendly Synthesis by DABCO, Anti-HIV-1 RT, and In Silico Studies.
Article in Drug design, development and therapy, 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
Background: The emergence of drug-resistant HIV-1 strains and limitations of current reverse transcriptase (RT) inhibitors support the development of structurally novel antiviral scaffolds. Hybrid azole systems may provide complementary interactions within the HIV-1 RT binding pocket.Purpose: To synthesize novel pyrazole-thiazole-[1,2,3]triazole hybrids using an eco-friendly DABCO-mediated approach and evaluate their anti-HIV-1 RT activity and structure-activity relationships using experimental and computational methods. Methods: Fourteen hybrid compounds were synthesized from hydrazone-1-carbothioamide 3 through cyclo-condensation with hydrazonoyl chlorides 4a-j or 5a-d using DABCO, affording arylazo-thiazoles 6a-j and hydrazono-thiazol-4(5H)-ones 7a-d. Structures were characterized by IR, 1H-NMR, 13C-NMR, and mass spectrometry. Molecular docking against HIV-1 RT (PDB: 3V81) was used to prioritize candidates, and six compounds were evaluated using an ELISA-based RT inhibition assay with zidovudine as reference. DFT, molecular electrostatic potential, and intramolecular charge-transfer analyses were also performed. Results: The target compounds were obtained in 90-95% yields. The six tested derivatives showed IC50 values of 0.192-1.693 μg/mL. Compound 7a was the most active (IC50 = 0.192 ± 0.008 μg/mL), with activity comparable to zidovudine (0.201 ± 0.009 μg/mL; p = 0.74), and showed the most favorable docking energy (-6.37 kcal/mol) with a key Lys65 hydrogen bond. The hydrazono-thiazolone series 7 generally outperformed series 6. DFT analysis associated higher hardness and wider HOMO-LUMO gaps with improved activity. Conclusion: Compound 7a represents a promising HIV-1 RT inhibitor lead, supported by consistent enzymatic, docking, and electronic-structure findings. Further cytotoxicity and cell-based antiviral studies are required to establish its selectivity and preclinical potential.
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