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., İnan Bektaş K., ...More

JOURNAL OF THE INDIAN CHEMICAL SOCIETY, vol.99, no.10, pp.1-9, 2022 (Peer-Reviewed Journal)

  • Publication Type: Article / Article
  • Volume: 99 Issue: 10
  • Publication Date: 2022
  • Doi Number: 10.1016/j.jics.2022.100690
  • Journal Name: JOURNAL OF THE INDIAN CHEMICAL SOCIETY
  • Journal Indexes: Science Citation Index Expanded
  • Page Numbers: pp.1-9

Abstract

Carbazol 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), pro-
ton 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