Behavior of uncharged oximes compared to HI6 and 2-PAM in the human AChE-tabun conjugate: a molecular modeling approach

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F17%3A50013963" target="_blank" >RIV/62690094:18450/17:50013963 - isvavai.cz</a>

Alternative codes found

RIV/00179906:_____/18:10374724

Result on the web

<a href="http://dx.doi.org/10.1080/07391102.2017.1324322" target="_blank" >http://dx.doi.org/10.1080/07391102.2017.1324322</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/07391102.2017.1324322" target="_blank" >10.1080/07391102.2017.1324322</a>

Result language

angličtina

Original language name

Behavior of uncharged oximes compared to HI6 and 2-PAM in the human AChE-tabun conjugate: a molecular modeling approach

Original language description

Tabun is one of the most dangerous nerve agents because it has deleterious effects like inhibition of the essential enzymes acetylcholinesterase (AChE) and butyrylcholinesterase. Some oximes such HI6 as 2-PAM are nucleophiles that are capable to reactivate inhibited human AChE under some conditions. Zwitterionic and cationic species have the best chance of productive action on inhibited AChE. However uncharged oximes can give important interaction information. In order to investigate the interaction and behavior of cationic and uncharged oximes, we performed molecular docking simulations and molecular dynamics and calculated binding energies of complexes of these compounds with human AChE. The uncharged oximes of larger structure were more susceptible to the influence of the substituents on the phosphorus atom and presented low binding energies. In contrast, HI 6 and 2-PAM showed high binding energy values with great contribution of the amino acid Asp74, demonstrating the importance of the quaternary nitrogen to the affinity and interaction of the oximes/AChE tabun-inhibited complexes.

Czech name

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Czech description

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Type

J_SC - Article in a specialist periodical, which is included in the SCOPUS database

CEP classification

—

OECD FORD branch

30104 - Pharmacology and pharmacy

Project

<a href="/en/project/GA15-16701S" target="_blank" >GA15-16701S: Concept of non-quaternary reactivators AChE as the antidotes of organophsophorus poisoning - a new hope or a blind way?</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2017

Confidentiality

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

Name of the periodical

Journal of biomolecular structure and dynamics

ISSN

0739-1102

e-ISSN

—

Volume of the periodical

Neuveden

Issue of the periodical within the volume

1

Country of publishing house

US - UNITED STATES

Number of pages

9

Pages from-to

1-9

UT code for WoS article

—

EID of the result in the Scopus database

2-s2.0-85019565595