Russian Journal of Physical Chemistry B, volume 16, issue 1, pages 103-108
Spontaneous Reactivation of OPC-Inhibited BChE Mutants: Modeling of Mechanisms
Lushchekina S V
1
,
Nemukhin A. V.
1, 2
,
Polyakov I. V.
1, 2
,
MASSON P.
3
,
Varfolomeev S. D.
1, 2
,
Grigorenko B. L.
1, 2
Publication type: Journal Article
Publication date: 2022-02-01
Quartile SCImago
Q3
Quartile WOS
Q4
Impact factor: 1.4
ISSN: 19907931, 19907923
Physical and Theoretical Chemistry
Abstract
The mechanism of the reactivation reaction of the double mutant butyrylcholinesterase (BChE) double mutantAsn322Glu/Glu325Gly, inhibited by the organophosphorus compound (OPC) echothiophat is studied by molecular modeling methods. The ability of this mutant to spontaneously reactivate itself was previously shown experimentally. The energy profile of the reaction path calculated by the method of quantum mechanics/molecular mechanics (QM/MM) confirms that such a mechanism is possible. Molecular dynamics calculations with QM/MM potentials are used to investigate the proton transfer pathways and determine the protonated state of the glutamic acids in the active site of the double mutant. Possible ways of increasing its conformational stability are investigated by the methods of classical molecular dynamics.
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Russian Journal of Physical Chemistry B
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Russian Journal of Physical Chemistry B
3 publications, 100%
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Citations by publishers
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Pleiades Publishing
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Pleiades Publishing
3 publications, 100%
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- We do not take into account publications that without a DOI.
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Lushchekina S. V. et al. Spontaneous Reactivation of OPC-Inhibited BChE Mutants: Modeling of Mechanisms // Russian Journal of Physical Chemistry B. 2022. Vol. 16. No. 1. pp. 103-108.
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Lushchekina S. V., Nemukhin A. V., Polyakov I. V., MASSON P., Varfolomeev S. D., Grigorenko B. L. Spontaneous Reactivation of OPC-Inhibited BChE Mutants: Modeling of Mechanisms // Russian Journal of Physical Chemistry B. 2022. Vol. 16. No. 1. pp. 103-108.
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TY - JOUR
DO - 10.1134/S1990793122010237
UR - https://doi.org/10.1134%2FS1990793122010237
TI - Spontaneous Reactivation of OPC-Inhibited BChE Mutants: Modeling of Mechanisms
T2 - Russian Journal of Physical Chemistry B
AU - Lushchekina, S V
AU - Nemukhin, A. V.
AU - Polyakov, I. V.
AU - MASSON, P.
AU - Grigorenko, B. L.
AU - Varfolomeev, S. D.
PY - 2022
DA - 2022/02/01 00:00:00
PB - Pleiades Publishing
SP - 103-108
IS - 1
VL - 16
SN - 1990-7931
SN - 1990-7923
ER -
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@article{2022_Lushchekina,
author = {S V Lushchekina and A. V. Nemukhin and I. V. Polyakov and P. MASSON and B. L. Grigorenko and S. D. Varfolomeev},
title = {Spontaneous Reactivation of OPC-Inhibited BChE Mutants: Modeling of Mechanisms},
journal = {Russian Journal of Physical Chemistry B},
year = {2022},
volume = {16},
publisher = {Pleiades Publishing},
month = {feb},
url = {https://doi.org/10.1134%2FS1990793122010237},
number = {1},
pages = {103--108},
doi = {10.1134/S1990793122010237}
}
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Lushchekina, S. V., et al. “Spontaneous Reactivation of OPC-Inhibited BChE Mutants: Modeling of Mechanisms.” Russian Journal of Physical Chemistry B, vol. 16, no. 1, Feb. 2022, pp. 103-108. https://doi.org/10.1134%2FS1990793122010237.