An in silico stereo-electronic comparison of conventional pyridinium oximes and K-oximes for organophosphate (OP) poisoning

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60162694%3AG44__%2F12%3A43874596" target="_blank" >RIV/60162694:G44__/12:43874596 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

An in silico stereo-electronic comparison of conventional pyridinium oximes and K-oximes for organophosphate (OP) poisoning

Original language description

A comparative analysis of stereo-electronic properties of five cholinesterase reactivators (pralidoxime (2-PAM), trimedoxime, obidoxime, HI-6, and HLo-7) and six "K-oximes" was performed to assess their roles in reactivating OP-inhibited phosphorylated serine residue of mouse AChE. Quantum mechanical (QM) calculations starting from semi-empirical to ab initio levels were sequentially performed with hierarchical basis sets to obtain the individual optimized geometry and stereo-electronic properties of the eleven oximes. Next, solvation effects were computed on the optimized structures using two different (PCM and COSMO) QM models. Results indicate that properties, such as the distance between the bisquarternary nitrogen atoms, surface area, molecular volume, and hydrophilicity have important roles in the reactivation of OP-inhibited AChE. Electronic attributes, such as the molecular electrostatic potentials and orbital energies were also found to be important parameters for reactivation

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

FR - Pharmacology and apothecary chemistry

OECD FORD branch

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Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2012

Confidentiality

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

Name of the periodical

Medicinal Chemistry

ISSN

1573-4064

e-ISSN

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Volume of the periodical

8

Issue of the periodical within the volume

2

Country of publishing house

AE - UNITED ARAB EMIRATES

Number of pages

16

Pages from-to

230-245

UT code for WoS article

000302993200012

EID of the result in the Scopus database

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