Journal of Physical Chemistry A, volume 119, issue 11, pages 2517-2521
Toward molecular mechanism of xenon anesthesia: A link to studies of xenon complexes with small aromatic molecules
Publication type: Journal Article
Publication date: 2014-10-15
Journal:
Journal of Physical Chemistry A
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 2.9
ISSN: 10895639, 15205215
Physical and Theoretical Chemistry
Abstract
The present study illustrates the steps toward understanding molecular mechanism of xenon anesthesia by focusing on a link to the structures and spectra of intermolecular complexes of xenon with small aromatic molecules. A primary cause of xenon anesthesia is attributed to inhibition of N-methyl-D-aspartate (NMDA) receptors by an unknown mechanism. Following the results of quantum mechanics/molecular mechanics (QM/MM) and molecular dynamics (MD) calculations we report plausible xenon action sites in the ligand binding domain of the NMDA receptor, which are due to interaction of xenon atoms with aromatic amino-acid residues. We rely in these calculations on computational protocols adjusted in combined experimental and theoretical studies of intermolecular complexes of xenon with phenol. Successful reproduction of vibrational shifts in molecular species upon complexation with xenon measured in low-temperature matrices allowed us to select a proper functional form in density functional theory (DFT) approach for use in QM subsystems, as well as to calibrate force field parameters for MD simulations. The results of molecular modeling show that xenon atoms can compete with agonists for a place in the corresponding protein cavity, thus indicating their active role in anesthetic action.
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Citations by publishers
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3 publications, 27.27%
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2 publications, 18.18%
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1 publication, 9.09%
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1 publication, 9.09%
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Royal Society of Chemistry (RSC)
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1 publication, 9.09%
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1
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Andrijchenko N. N. et al. Toward molecular mechanism of xenon anesthesia: A link to studies of xenon complexes with small aromatic molecules // Journal of Physical Chemistry A. 2014. Vol. 119. No. 11. pp. 2517-2521.
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Andrijchenko N. N., Ermilov A. Yu., Khriachtchev L., Räsänen M., Nemukhin A. Toward molecular mechanism of xenon anesthesia: A link to studies of xenon complexes with small aromatic molecules // Journal of Physical Chemistry A. 2014. Vol. 119. No. 11. pp. 2517-2521.
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TY - JOUR
DO - 10.1021/jp508800k
UR - https://doi.org/10.1021%2Fjp508800k
TI - Toward molecular mechanism of xenon anesthesia: A link to studies of xenon complexes with small aromatic molecules
T2 - Journal of Physical Chemistry A
AU - Andrijchenko, Natalya N
AU - Ermilov, Alexander Yu
AU - Khriachtchev, Leonid
AU - Räsänen, Markku
AU - Nemukhin, Alexander
PY - 2014
DA - 2014/10/15 00:00:00
PB - American Chemical Society (ACS)
SP - 2517-2521
IS - 11
VL - 119
SN - 1089-5639
SN - 1520-5215
ER -
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@article{2014_Andrijchenko,
author = {Natalya N Andrijchenko and Alexander Yu Ermilov and Leonid Khriachtchev and Markku Räsänen and Alexander Nemukhin},
title = {Toward molecular mechanism of xenon anesthesia: A link to studies of xenon complexes with small aromatic molecules},
journal = {Journal of Physical Chemistry A},
year = {2014},
volume = {119},
publisher = {American Chemical Society (ACS)},
month = {oct},
url = {https://doi.org/10.1021%2Fjp508800k},
number = {11},
pages = {2517--2521},
doi = {10.1021/jp508800k}
}
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MLA
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Andrijchenko, Natalya N., et al. “Toward molecular mechanism of xenon anesthesia: A link to studies of xenon complexes with small aromatic molecules.” Journal of Physical Chemistry A, vol. 119, no. 11, Oct. 2014, pp. 2517-2521. https://doi.org/10.1021%2Fjp508800k.