Novel uncharged triazole salicylaldoxime derivatives as potential acetylcholinesterase reactivators: comprehensive computational study, synthesis and in vitro evaluation

Abstract

We design and synthesis new aldoximes without charge and test their reactivation, structure, and action of paraoxon-blocked acetylcholinesterase using calculations and experiments.

Recent Developments in the Ruthenium‐Catalyzed Azide Alkyne Cycloaddition (RuAAC) Reaction

“…In their recent paper, Baghersad et al used a combined computational and experimental study, where they tested the reactivating ability of designed 1,5-disubstituted 1,2,3-triazole salicylaldoxime derivatives on paraoxon-inhibited acethylcholinesterase (AChE). [20] In this state, the latter enzyme is not active due to the neurotoxic paraoxon, which is an organophosphate used in chemical warfare. The authors employed quantum chemical, molecular docking and molecular dynamic computations to address the interaction of designed molecular structures with the paraoxoninhibited AChE.…”