t is known that nerve agents are potent inhibitors of acetylcholinesterase (AChE), the enzyme responsible for the hydrolysis of the neurotransmitter acetylcholine and, thus, transmission of nerve impulses. The process of AChE inhibition by nerve agents can be reversed by a nucleophile able to dephosphorylate the enzyme. In this sense, oximes exhibit this characteristic and are able to remove the neurotoxic and reactivate AChE. Here, we review experimental and theoretical results involving docking and quantum mechanical-molecular mechanics hybrid methods (QM/MM), using Molegro® and Spartan® softwares to analyze the interaction of different nerve agents and oximes with AChE and to evaluate kinetic constants of reactivation.

• Klíčová slova
• QM/MM,
• MeSH
• acetylcholinesterasa * farmakologie   účinky léků   MeSH
• chemická válka MeSH
• krysa rodu rattus MeSH
• molekulární modely * MeSH
• myši MeSH
• neurotoxiny antagonisté a inhibitory   škodlivé účinky   MeSH
• organofosfáty * farmakologie   škodlivé účinky   MeSH
• oximy * farmakologie   terapeutické užití   MeSH
• simulace molekulového dockingu MeSH
• techniky in vitro MeSH
• vazba proteinů MeSH
• zvířata MeSH
• Check Tag
• krysa rodu rattus MeSH
• myši MeSH
• zvířata MeSH
• Publikační typ
• hodnotící studie MeSH
• práce podpořená grantem MeSH