Synthesis, characterization, DFT and molecular docking studies of acetone O-((2,5-dichlorophenyl)sulfonyl) oxime

Abstract

Acetone O-((2,5-dichlorophenyl)sulfonyl) oxime was prepared from 2,5-dichlorophenylsulfonyl chloride and acetone oxime using triethylamine. The compound was characterized using 1H NMR and 13C NMR spectra. Molecular docking was performed with the compound and cholinesterase enzymes. The average affinity of the compound with the acetylcholinesterase and butyrylcholinesterase was calculated at -7.46 ± 0.14 and -6.70 ± 0.00 kcal/mol, respectively. The density functional theory method was also used to complement the experimental study. The findings of this work might be useful towards the applications of the compound studied. © 2022 Walter de Gruyter GmbH, Berlin/Boston. All rights reserved.