Understanding the interaction modes and reactivity of trimedoxime toward mmache inhibited by nerve agents: Theoretical and experimental aspects

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18470%2F20%3A50017155" target="_blank" >RIV/62690094:18470/20:50017155 - isvavai.cz</a>

Alternative codes found

RIV/00179906:_____/20:10417730

Result on the web

<a href="https://www.mdpi.com/1422-0067/21/18/6510" target="_blank" >https://www.mdpi.com/1422-0067/21/18/6510</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/ijms21186510" target="_blank" >10.3390/ijms21186510</a>

Result language

angličtina

Original language name

Understanding the interaction modes and reactivity of trimedoxime toward mmache inhibited by nerve agents: Theoretical and experimental aspects

Original language description

Organophosphorus (OP) compounds are used as both chemical weapons and pesticides. However, these agents are very dangerous and toxic to humans, animals, and the environment. Thus, investigations with reactivators have been deeply developed in order to design new antidotes with better efficiency, as well as a greater spectrum of action in the acetylcholinesterase (AChE) reactivation process. With that in mind, in this work, we investigated the behavior of trimedoxime toward the Mus musculus acetylcholinesterase (MmAChE) inhibited by a range of nerve agents, such as chemical weapons. From experimental assays, reactivation percentages were obtained for the reactivation of different AChE–OP complexes. On the other hand, theoretical calculations were performed to assess the differences in interaction modes and the reactivity of trimedoxime within the AChE active site. Comparing theoretical and experimental data, it is possible to notice that the oxime, in most cases, showed better reactivation percentages at higher concentrations, with the best result for the reactivation of the AChE–VX adduct. From this work, it was revealed that the mechanistic process contributes most to the oxime efficiency than the interaction in the site. In this way, this study is important to better understand the reactivation process through trimedoxime, contributing to the proposal of novel antidotes. © 2020 by the authors. Licensee MDPI, Basel, Switzerland. T.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10608 - Biochemistry and molecular biology

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2020

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

International Journal of Molecular Sciences

ISSN

1422-0067

e-ISSN

—

Volume of the periodical

21

Issue of the periodical within the volume

18

Country of publishing house

CH - SWITZERLAND

Number of pages

13

Pages from-to

"Article number 6510"

UT code for WoS article

000580260600001

EID of the result in the Scopus database

2-s2.0-85090228481