Future medicinal chemistry · 2026
Ultrasound-assisted 1,2,4-triazole Schiff bases: synthesis, characterization, docking, and dual inhibition of urease and α-glucosidase.
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Gültekin Ergün
Аннотация
AIM: This study aimed to design and synthesize novel 3-pentyl-substituted 1,2,4-triazole-5-thione Schiff base derivatives and evaluate their dual inhibitory potential against urease and α-glucosidase enzymes.
MATERIALS AND METHODS: The target compounds (6a-e) were synthesized via an ultrasound-assisted condensation method under mild conditions. Structural characterization was performed using Fourier Transform Infrared (FT-IR), 1H/13C nuclear magnetic resonance (NMR), and Liquid chromatography mass spectrometry (LC-MS) analyses. Enzyme inhibitory activities were evaluated using standard spectrophotometric assays, while molecular docking studies were conducted to investigate binding interactions. In silico absorption, distribution, metabolism, and excretion (ADME) properties were predicted using SwissADME.
RESULTS: All compounds exhibited measurable inhibitory activity against both enzymes. Among them, compound 6c demonstrated the highest potency (urease IC50 = 14.14 ± 2.61 μg/mL; α-glucosidase IC50 = 13.14 ± 0.42 μg/mL), showing activity comparable to reference inhibitors. Docking analysis revealed favorable binding interactions, including hydrogen bonding and hydrophobic contacts, particularly for 6c. ADME predictions indicated favorable pharmacokinetic profiles for compounds 6a-6d.
CONCLUSIONS: The results highlight the potential of triazole-Schiff base hybrids as dual-enzyme inhibitors, with compound 6c identified as a promising lead for further optimization.
MATERIALS AND METHODS: The target compounds (6a-e) were synthesized via an ultrasound-assisted condensation method under mild conditions. Structural characterization was performed using Fourier Transform Infrared (FT-IR), 1H/13C nuclear magnetic resonance (NMR), and Liquid chromatography mass spectrometry (LC-MS) analyses. Enzyme inhibitory activities were evaluated using standard spectrophotometric assays, while molecular docking studies were conducted to investigate binding interactions. In silico absorption, distribution, metabolism, and excretion (ADME) properties were predicted using SwissADME.
RESULTS: All compounds exhibited measurable inhibitory activity against both enzymes. Among them, compound 6c demonstrated the highest potency (urease IC50 = 14.14 ± 2.61 μg/mL; α-glucosidase IC50 = 13.14 ± 0.42 μg/mL), showing activity comparable to reference inhibitors. Docking analysis revealed favorable binding interactions, including hydrogen bonding and hydrophobic contacts, particularly for 6c. ADME predictions indicated favorable pharmacokinetic profiles for compounds 6a-6d.
CONCLUSIONS: The results highlight the potential of triazole-Schiff base hybrids as dual-enzyme inhibitors, with compound 6c identified as a promising lead for further optimization.