New Carbazol Derivatives Containing 1,2,4-Triazole: Synthesis, Characterization, DFT Study, Acetylcholinesterase Activity and Docking Study

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.