Spontaneous Reactivation of OPC-Inhibited BChE Mutants: Modeling of Mechanisms
S V Lushchekina
1
,
A. V. Nemukhin
1, 2
,
I. V. Polyakov
1, 2
,
P. MASSON
3
,
S. D. Varfolomeev
1, 2
,
B. L. Grigorenko
1, 2
Publication type: Journal Article
Publication date: 2022-02-01
scimago Q4
SJR: 0.244
CiteScore: 2.6
Impact factor: —
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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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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RIS
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TY - JOUR
DO - 10.1134/S1990793122010237
UR - https://link.springer.com/10.1134/S1990793122010237
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 - Varfolomeev, S. D.
AU - Grigorenko, B. L.
PY - 2022
DA - 2022/02/01
PB - Pleiades Publishing
SP - 103-108
IS - 1
VL - 16
SN - 1990-7931
SN - 1990-7923
ER -
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BibTex (up to 50 authors)
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@article{2022_Lushchekina,
author = {S V Lushchekina and A. V. Nemukhin and I. V. Polyakov and P. MASSON and S. D. Varfolomeev and B. L. Grigorenko},
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://link.springer.com/10.1134/S1990793122010237},
number = {1},
pages = {103--108},
doi = {10.1134/S1990793122010237}
}
Cite this
MLA
Copy
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://link.springer.com/10.1134/S1990793122010237.