Synthesis, in vitro screening and molecular docking of isoquinolinium-5-carbaldoximes as acetylcholinesterase and butyrylcholinesterase reactivators

D Malinak, R Dolezal, V Hepnarova… - Journal of Enzyme …, 2020 - Taylor & Francis
… of fifteen symmetrical and unsymmetrical isoquinolinium-5-carbaldoximes was designed and
… better reactivator to obidoxime for NEMP (VX-surrogate)-inhibited BChE. The in vitro results …

Molecular modeling studies on the multistep reactivation process of organophosphate-inhibited acetylcholinesterase and butyrylcholinesterase

J Jończyk, J Kukułowicz, K Łątka, B Malawska… - Biomolecules, 2021 - mdpi.com
… In summary, it is worth noting the similarities in the arrangement of reactivators in the
cholinesterase active sites for this step. In both AChE and BuChE, the constraint-forced position of …

A comprehensive review of cholinesterase modeling and simulation

D De Boer, N Nguyen, J Mao, J Moore, EJ Sorin - Biomolecules, 2021 - mdpi.com
… ACh) [1], and molecular modeling and simulation studies have … a reactivator to aged, or
phosphorylated, cholinesterase has … and unsymmetrical isoquinolinium-5-carbaldoximes showed …

Development of versatile and potent monoquaternary reactivators of acetylcholinesterase

L Gorecki, V Hepnarova, JZ Karasova… - Archives of …, 2021 - Springer
… All novel reactivators were screened for their reactivation ability at a single concentration (10
µM) towards OP-inhibited hAChE after 10 min, as this concentration is considered …

The reactivation kinetic analysis, molecular docking, and dynamics of oximes against three V-type nerve agents inhibited four human cholinesterases

K Li, Y Liu, Y Liu, Q Li, L Guo, J Xie - Chemico-Biological Interactions, 2024 - Elsevier
… The reactivation of acetylcholinesterase (AChE) is critical in … human ChEs [(AChE and
butyrylcholinesterase (BChE)) from … dynamic (MD) simulations between five reactivators and the …

Charged pyridinium oximes with thiocarboxamide moiety are equally or less effective reactivators of organophosphate-inhibited cholinesterases compared to …

Z Kohoutova, D Malinak, R Andrys… - Journal of Enzyme …, 2022 - Taylor & Francis
… The organophosphorus antidotes, so-called oximes, are able to restore the enzymatic
function of acetylcholinesterase (AChE) or butyrylcholinesterase (BChE) via cleavage of …

Advances in the development of reactivators for the treatment of organophosphorus inhibited cholinesterase

A Thakur, P Patil, A Sharma… - Current Organic …, 2020 - ingentaconnect.com
… supported by molecular docking studies of K075 (Fig. 7b). The … They carried out the in-vitro
screening of these oximes firstly … of phosphylated human acetyl and butyrylcholinesterases. …

[PDF][PDF] A Comprehensive Review of Cholinesterase Modeling and Simulation. Biomolecules 2021, 11, 580

D De Boer, N Nguyen, J Mao, J Moore… - Cholinesterase Research, 2021 - mdpi.com
… (ACh)[1], and molecular modeling and simulation studies have … a reactivator to aged, or
phosphorylated, cholinesterase has … and unsymmetrical isoquinolinium-5-carbaldoximes showed …

Countermeasures in organophosphorus intoxication: pitfalls and prospects

L Gorecki, O Soukup, J Korabecny - Trends in Pharmacological Sciences, 2022 - cell.com
… binding of cholinesterase (ChE) enzymes, acetylcholinesterase (AChE) and butyrylcholinesterase
(… transmission can be restored by AChE reactivators or by enzyme synthesis de novo [ …

Synthesis, biological activity, molecular docking studies of a novel series of 3-Aryl-7H-thiazolo[3,2-b]-1,2,4-triazin-7-one derivatives as the acetylcholinesterase …

Z Jin, C Zhang, M Liu, S Jiao, J Zhao, X Liu… - Journal of …, 2021 - Taylor & Francis
Synthesis, in vitro screening and molecular docking of isoquinolinium-5-carbaldoximes as
acetylcholinesterase and butyrylcholinesterase reactivators. Journal of Enzyme Inhibition and …