Is it possible to reverse aged acetylcholinesterase inhibited by organophosphorus compounds? Insight from the theoretical study. (Q39900733)

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30 March 2020

title

Is it possible to reverse aged acetylcholinesterase inhibited by organophosphorus compounds? Insight from the theoretical study (English)

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30 March 2020

4

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30 March 2020

author name string

Yun An

series ordinal

1

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30 March 2020

Yali Zhu

series ordinal

2

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30 March 2020

Yuan Yao

series ordinal

3

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30 March 2020

language of work or name

English

0 references

publication date

22 March 2016

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Physical Chemistry Chemical Physics

30 March 2020

published in

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30 March 2020

volume

18

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30 March 2020

issue

14

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30 March 2020

page(s)

9838-9846

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Organophosphate poisoning

30 March 2020

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Structural bases for the specificity of cholinesterase catalysis and inhibition

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Application of gas chromatography-mass spectrometry and gas chromatography-tandem mass spectrometry to the analysis of chemical warfare samples, found to contain residues of the nerve agent sarin, sulphur mustard and their degradation products

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Retrospective detection of exposure to organophosphorus anti-cholinesterases: mass spectrometric analysis of phosphylated human butyrylcholinesterase.

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Definitive evidence for the acute sarin poisoning diagnosis in the Tokyo subway

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New method for retrospective detection of exposure to organophosphorus anticholinesterases: application to alleged sarin victims of Japanese terrorists.

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Enhancing cocaine metabolism with butyrylcholinesterase as a treatment strategy

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Protein engineering of a human enzyme that hydrolyzes V and G nerve agents: design, construction and characterization

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Nonquaternary reactivators for organophosphate-inhibited cholinesterases

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Amidine-oximes: reactivators for organophosphate exposure

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New structural scaffolds for centrally acting oxime reactivators of phosphylated cholinesterases

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Crystal structures of aged phosphonylated acetylcholinesterase: nerve agent reaction products at the atomic level

21 January 2018

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Crystallographic snapshots of nonaged and aged conjugates of soman with acetylcholinesterase, and of a ternary complex of the aged conjugate with pralidoxime

21 January 2018

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Structural evidence that human acetylcholinesterase inhibited by tabun ages through O-dealkylation

21 January 2018

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Structural approach to the aging of phosphylated cholinesterases

21 January 2018

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Kinetic assessment of N-methyl-2-methoxypyridinium species as phosphonate anion methylating agents

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Most efficient cocaine hydrolase designed by virtual screening of transition states

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Transition states. Trapping a transition state in a computationally designed protein bottle

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Kemp elimination catalysts by computational enzyme design

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De novo computational design of retro-aldol enzymes

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Exploring the water-binding pocket of the type II dehydroquinase enzyme in the structure-based design of inhibitors

21 January 2018

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Structure-Based Design and Optimization of Multitarget-Directed 2H-Chromen-2-one Derivatives as Potent Inhibitors of Monoamine Oxidase B and Cholinesterases.

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Computational design of a time-dependent histone deacetylase 2 selective inhibitor

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Structure of HI-6*sarin-acetylcholinesterase determined by X-ray crystallography and molecular dynamics simulation: reactivator mechanism and design

21 January 2018

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Reaction pathways and free energy profiles for cholinesterase-catalyzed hydrolysis of 6-monoacetylmorphine

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Fundamental reaction pathway and free energy profile for butyrylcholinesterase-catalyzed hydrolysis of heroin

21 January 2018

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Reaction pathway and free-energy barrier for reactivation of dimethylphosphoryl-inhibited human acetylcholinesterase

21 January 2018

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Why does the G117H mutation considerably improve the activity of human butyrylcholinesterase against sarin? Insights from quantum mechanical/molecular mechanical free energy calculations

21 January 2018

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Reaction pathway and free energy profile for butyrylcholinesterase-catalyzed hydrolysis of acetylcholine

21 January 2018

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Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

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Matrix metalloproteinase 2 inhibition: combined quantum mechanics and molecular mechanics studies of the inhibition mechanism of (4-phenoxyphenylsulfonyl)methylthiirane and its oxirane analogue.

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Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM.

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Conformational effects in enzyme catalysis: reaction via a high energy conformation in fatty acid amide hydrolase

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21 January 2018

Identifiers

DOI

10.1039/C5CP07991H

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:27000635%20AND%20SRC:MED&resulttype=core&format=json

30 March 2020

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