New carbazol derivatives containing 1,2,4-triazole: Synthesis, characterization, DFT study, acetylcholinesterase activity and docking study

ÜNVER Y., SÜLEYMANOĞLU N., Ustabaş R., GÜLER H. İ., Bektaş E., Bektaş K. İ., ...Daha Fazla

Journal of the Indian Chemical Society, cilt.99, sa.10, 2022 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 99 Sayı: 10
  • Basım Tarihi: 2022
  • Doi Numarası: 10.1016/j.jics.2022.100690
  • Dergi Adı: Journal of the Indian Chemical Society
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Analytical Abstracts, Chemical Abstracts Core, EMBASE, Index Chemicus (IC)
  • Anahtar Kelimeler: Carbazol, Triazole, Synthesis, DFT, Acetylcholinesterase activity, Molecular docking study, BIOLOGICAL-PROPERTIES, MOLECULAR DOCKING, ANTIOXIDANT, ENERGY, AMINO, NMR
  • Karadeniz Teknik Üniversitesi Adresli: Evet

Özet

© 2022 Indian Chemical SocietyCarbazol derivatives, 4-(((9-ethyl-9H-carbazol-3-yl)methylene)amino)-5-methyl-2,4-dihydro-3H-1,2,4-triazole-3-one (3) and 5-benzyl-4-(((9-ethyl-9H-carbazol-3-yl) methylene) amino)-2,4-dihydro-3H-1,2,4-triazole-3-one (4), were synthesized. Compounds 3 and 4 were characterized by The Fourier transform infrared (FTIR), proton and carbon-13 nuclear magnetic resonance (1H- and 13C- NMR) spectroscopic methods. Density Functional Theory (DFT) calculations for compounds 3 and 4 were performed at B3LYP/6–311++G(d,p) level. Optimized geometry, IR and NMR parameters of compounds 3 and 4 were obtained. The in vitro anti-acetylcholinesterase activity of the compounds were examinated. In addition, Compounds 3 and 4 were tested to determine possible interactions against human acetylcholinesterase by in silico analysis.