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<p>In this study, firstly, nine 4-amino-5-substitued-2,4-dihydro-3&#xa0;H-1,2,4-triazol-3-one compounds (3) registered in the literature, which were required for the study, were synthesized. Then, 2-Formyl-6-methoxyphenyl 4-methylbenzoate (4) was synthesized by the reaction of 2-hydroxy-3-methoxybenzaldehyde with 4-methylbenzoyl chloride in the presence of triethylamine. As a result of the reaction of 3-type compounds with 2-Formyl-6-methoxyphenyl 4-methylbenzoate (4), 9 new 2-methoxy-6-((3-methyl-5-oxo-1,5-dihydro-4&#xa0;H-1,2,4-triazol-4-yl)iminomethyl)phenyl 4-methylbenzoate (5) compounds were obtained. The structures of the 9 new synthesized compounds were elucidated using IR, <sup>1</sup>H-NMR, <sup>13</sup>C-NMR and Mass Spectroscopic methods. In addition, molecular docking studies were conducted showing the binding mechanism of Schiff base-derived compounds with Acetylcholinesterase (AChE) and Butyrylcholinesterase (BChE) enzymes. As a result of molecular docking studies, compounds 5&#xa0;g and 5i (-8.251) against AChE and compounds 5d and 5e (-10.173) against BChE showed high affinity in protein-ligand complexes. Finally, the absorption, distribution, metabolism, excretion and toxicity parameters (ADMET) of Schiff base derived compounds were investigated by computer-aided program in order to determine possible drug properties.</p>

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Synthesis, characterization of novel 2-methoxy-6-((3-substituted-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)iminomethyl)phenyl 4-methylbenzoates and their molecular docking parameters with acetylcholinesterase and butyrylcholinesterase: an in silico mechanism and ADMET investigation

  • 期刊论文

  • 发表日期：

    2026年1月30日

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  • Ahmet Harmankaya,
  • Murat Beytur,
  • Sevda Manap,
  • Özlem Gürsoy Kol,
  • Önder Albayrak,
  • Haydar Yüksek

摘要

In this study, firstly, nine 4-amino-5-substitued-2,4-dihydro-3 H-1,2,4-triazol-3-one compounds (3) registered in the literature, which were required for the study, were synthesized. Then, 2-Formyl-6-methoxyphenyl 4-methylbenzoate (4) was synthesized by the reaction of 2-hydroxy-3-methoxybenzaldehyde with 4-methylbenzoyl chloride in the presence of triethylamine. As a result of the reaction of 3-type compounds with 2-Formyl-6-methoxyphenyl 4-methylbenzoate (4), 9 new 2-methoxy-6-((3-methyl-5-oxo-1,5-dihydro-4 H-1,2,4-triazol-4-yl)iminomethyl)phenyl 4-methylbenzoate (5) compounds were obtained. The structures of the 9 new synthesized compounds were elucidated using IR, 1H-NMR, 13C-NMR and Mass Spectroscopic methods. In addition, molecular docking studies were conducted showing the binding mechanism of Schiff base-derived compounds with Acetylcholinesterase (AChE) and Butyrylcholinesterase (BChE) enzymes. As a result of molecular docking studies, compounds 5 g and 5i (-8.251) against AChE and compounds 5d and 5e (-10.173) against BChE showed high affinity in protein-ligand complexes. Finally, the absorption, distribution, metabolism, excretion and toxicity parameters (ADMET) of Schiff base derived compounds were investigated by computer-aided program in order to determine possible drug properties.