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

Abstract

The present study aims to design and synthesise novel uncharged aldoximes and explore their reactivation abilities, structures, descriptors, and mechanisms of action, as well as assessing the interactions and stabilities in the active site of paraoxon-inhibited acetylcholinesterase enzyme using computational studies and in vitro assay. The comprehensive computational studies including quantum chemical, molecular dynamics simulations and molecular docking were conducted on paraoxon-inhibited human acetylcholinesterase to investigate the reactivation ability of the novel aldoximes and compare them with pralidoxime as a reactivator model molecule.