Computational evidence for the reactivation process of human acetylcholinesterase inhibited by carbamates

K Silvia Matos, E FF da Cunha… - … chemistry & high …, 2014 - ingentaconnect.com
Acetylcholinesterase (AChE) is responsible for hydrolysis of acetylcholine (ACh), a function,
which if disrupted, leads to cholinergic syndrome. Carbamates (CB) and organophosphorus …

Oxime K074 – in vitro and in silico reactivation of acetylcholinesterase inhibited by nerve agents and pesticides

K Kuca, K Musilek, D Jun, E Nepovimova… - Toxin …, 2020 - Taylor & Francis
Oxime K074 was formerly considered to be a lead structure for design of novel oximes for
reactivation of tabun-inhibited acetylcholinesterase (AChE). In this study, we are …

Nucleophilic reactivation of sarin-inhibited acetylcholinesterase: a molecular modeling study

RT Delfino, JD Figueroa-Villar - The Journal of Physical Chemistry …, 2009 - ACS Publications
Oximes have been used as reactivators for organophosphorus-inhibited
acetylcholinesterase (AChE). However, it is still not clear why oximes are more efficient than …

Are the current commercially available oximes capable of reactivating acetylcholinesterase inhibited by the nerve agents of the A-series?

MC Santos, FD Botelho, AS Gonçalves… - Archives of …, 2022 - Springer
The misuse of novichok agents in assassination attempts has been reported in the
international media since 2018. These relatively new class of neurotoxic agents is claimed …

Theoretical assessment of the performances of commercial oximes on the reactivation of acetylcholinesterase inhibited by the nerve agent A-242 (novichok)

MC Santos, FD Botelho, AS Gonçalves, K Kuca… - Food and Chemical …, 2022 - Elsevier
The nerve agents of the A-series are relatively recent chemical weapons with no antidote
available yet. Once inside the human body, those chemicals act similarly to the classic nerve …

[PDF][PDF] Chemical Warfare: Perspectives on Reactivating the Enzyme Acetylcholinesterase Inhibited by Organophosphates

J de OS Giacoppo, WEA de Lima, K Kuca… - Rev. Virtual Quim., 2014 - mmsl.cz
It is known that nerve agents are potent inhibitors of acetylcholinesterase (AChE), the
enzyme responsible for the hydrolysis of the neurotransmitter acetylcholine and, thus …

Molecular modeling study of uncharged oximes compared to HI-6 and 2-PAM inside human AChE sarin and VX conjugates

FR Souza, D Rodrigues Garcia, T Cuya… - ACS …, 2020 - ACS Publications
The deleterious effects of nerve agents over the enzymes acetylcholinesterase (AChE) and
butyrylcholinesterase (BChE) turned these compounds into the most dangerous chemical …

First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data …

KS Matos, EFF da Cunha… - Journal of …, 2012 - Taylor & Francis
We have applied a theoretical methodology, previously developed to evaluate the
association and kinetic reactivation constants of oximes, comparing theoretical data …

Molecular dynamics simulations and QM/MM studies of the reactivation by 2-PAM of tabun inhibited human acethylcolinesterase

AS Gonçalves, TCC França… - Journal of the Brazilian …, 2011 - SciELO Brasil
The elucidation of the reactivation routes of human acetylcholinesterase (HuAChE) inhibited
by organophosphorous compounds is of crucial importance to the development of efficient …

Potency of new structurally different oximes to reactivate cyclosarin-inhibited human brain acetylcholinesterases

K Kuca, J Cabal, D Jun, J Bajgar… - Journal of Enzyme …, 2006 - Taylor & Francis
Antidotes currently used for organophosphorus pesticide and nerve agent intoxications
consist of anticholinergics (atropine mainly) and acetylcholinesterase (AChE, EC 3.1. 1.7) …