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Na/K-ATPase Glutathionylation: in silico Modeling of Reaction Mechanisms. / Solovev, Yaroslav V.; Ostroverkhova, Daria S.; Tamazian, Gaik; Domnin, Anton V.; Anashkina, Anastasya A.; Petrushanko, Irina Yu.; Stepanov, Eugene O.; Porozov, Yu. B.
Bioinformatics Research and Applications - 16th International Symposium, ISBRA 2020, Proceedings: 16th International Symposium, ISBRA 2020, Moscow, Russia, December 1–4, 2020, Proceedings. ред. / Zhipeng Cai; Ion Mandoiu; Giri Narasimhan; Pavel Skums; Xuan Guo. Cham : Springer Nature, 2020. стр. 372-380 (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); Том 12304 LNBI).
Результаты исследований: Публикации в книгах, отчётах, сборниках, трудах конференций › статья в сборнике материалов конференции › научная › Рецензирование
Harvard
Solovev, YV, Ostroverkhova, DS
, Tamazian, G, Domnin, AV, Anashkina, AA, Petrushanko, IY
, Stepanov, EO & Porozov, YB 2020,
Na/K-ATPase Glutathionylation: in silico Modeling of Reaction Mechanisms. в Z Cai, I Mandoiu, G Narasimhan, P Skums & X Guo (ред.),
Bioinformatics Research and Applications - 16th International Symposium, ISBRA 2020, Proceedings: 16th International Symposium, ISBRA 2020, Moscow, Russia, December 1–4, 2020, Proceedings. Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), Том. 12304 LNBI, Springer Nature, Cham, стр. 372-380, 16th International Symposium on Bioinformatics Research and Applications, Moscow, Российская Федерация,
1/12/20.
https://doi.org/10.1007/978-3-030-57821-3_36APA
Solovev, Y. V., Ostroverkhova, D. S.
, Tamazian, G., Domnin, A. V., Anashkina, A. A., Petrushanko, I. Y.
, Stepanov, E. O., & Porozov, Y. B. (2020).
Na/K-ATPase Glutathionylation: in silico Modeling of Reaction Mechanisms. в Z. Cai, I. Mandoiu, G. Narasimhan, P. Skums, & X. Guo (Ред.),
Bioinformatics Research and Applications - 16th International Symposium, ISBRA 2020, Proceedings: 16th International Symposium, ISBRA 2020, Moscow, Russia, December 1–4, 2020, Proceedings (стр. 372-380). (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); Том 12304 LNBI). Springer Nature.
https://doi.org/10.1007/978-3-030-57821-3_36Vancouver
Solovev YV, Ostroverkhova DS
, Tamazian G, Domnin AV, Anashkina AA, Petrushanko IY и пр.
Na/K-ATPase Glutathionylation: in silico Modeling of Reaction Mechanisms. в Cai Z, Mandoiu I, Narasimhan G, Skums P, Guo X, Редакторы, Bioinformatics Research and Applications - 16th International Symposium, ISBRA 2020, Proceedings: 16th International Symposium, ISBRA 2020, Moscow, Russia, December 1–4, 2020, Proceedings. Cham: Springer Nature. 2020. стр. 372-380. (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)).
https://doi.org/10.1007/978-3-030-57821-3_36Author
Solovev, Yaroslav V. ; Ostroverkhova, Daria S.
; Tamazian, Gaik ; Domnin, Anton V. ; Anashkina, Anastasya A. ; Petrushanko, Irina Yu.
; Stepanov, Eugene O. ; Porozov, Yu. B. /
Na/K-ATPase Glutathionylation: in silico Modeling of Reaction Mechanisms. Bioinformatics Research and Applications - 16th International Symposium, ISBRA 2020, Proceedings: 16th International Symposium, ISBRA 2020, Moscow, Russia, December 1–4, 2020, Proceedings. Редактор / Zhipeng Cai ; Ion Mandoiu ; Giri Narasimhan ; Pavel Skums ; Xuan Guo. Cham : Springer Nature, 2020. стр. 372-380 (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)).
BibTeX
@inproceedings{52a5283b0f554f6c83276d0435b9f440,
title = "Na/K-ATPase Glutathionylation: in silico Modeling of Reaction Mechanisms",
abstract = "Na,K-ATPase is a redox-sensitive transmembrane protein. Understanding the mechanisms of Na,K-ATPase redox regulation can help to prevent impairment of Na,K-ATPase functioning under pathological conditions and reduce damage and death of cells. One of the basic mechanisms to protect Na,K-ATPase against stress oxidation is the glutathionylation reaction that is aimed to reduce several principal oxidized cysteines (244, 458, and 459) that are involved in Na,K-ATPase action regulation. In this study, we carried out in silico modeling to evaluate glutathione affinity on various stages of Na,K-ATPase action cycle, as well as to discover a reaction mechanism of disulfide bond formation between reduced glutathione and oxidized cysteine. To achieve this goal both glutathione and Na,K-ATPase conformer sampling was applied, the reliability of the protein-ligand complexes was examined by MD assay, the reaction mechanism was studied using semi-empirical PM6-D3H4 approach that could have a deal with large organic systems optimization.",
keywords = "Conformer search, Glutathionylation, Hybrid MD, In silico modeling, Na/K-ATPase, PM6-D3H4",
author = "Solovev, {Yaroslav V.} and Ostroverkhova, {Daria S.} and Gaik Tamazian and Domnin, {Anton V.} and Anashkina, {Anastasya A.} and Petrushanko, {Irina Yu.} and Stepanov, {Eugene O.} and Porozov, {Yu. B.}",
note = "Publisher Copyright: {\textcopyright} 2020, Springer Nature Switzerland AG.; 16th International Symposium on Bioinformatics Research and Applications ; Conference date: 01-12-2020 Through 04-12-2020",
year = "2020",
doi = "10.1007/978-3-030-57821-3_36",
language = "English",
isbn = "978-3-030-57820-6",
series = "Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)",
publisher = "Springer Nature",
pages = "372--380",
editor = "Zhipeng Cai and Ion Mandoiu and Giri Narasimhan and Pavel Skums and Xuan Guo",
booktitle = "Bioinformatics Research and Applications - 16th International Symposium, ISBRA 2020, Proceedings",
address = "Germany",
}
RIS
TY - GEN
T1 - Na/K-ATPase Glutathionylation: in silico Modeling of Reaction Mechanisms
AU - Solovev, Yaroslav V.
AU - Ostroverkhova, Daria S.
AU - Tamazian, Gaik
AU - Domnin, Anton V.
AU - Anashkina, Anastasya A.
AU - Petrushanko, Irina Yu.
AU - Stepanov, Eugene O.
AU - Porozov, Yu. B.
N1 - Publisher Copyright:
© 2020, Springer Nature Switzerland AG.
PY - 2020
Y1 - 2020
N2 - Na,K-ATPase is a redox-sensitive transmembrane protein. Understanding the mechanisms of Na,K-ATPase redox regulation can help to prevent impairment of Na,K-ATPase functioning under pathological conditions and reduce damage and death of cells. One of the basic mechanisms to protect Na,K-ATPase against stress oxidation is the glutathionylation reaction that is aimed to reduce several principal oxidized cysteines (244, 458, and 459) that are involved in Na,K-ATPase action regulation. In this study, we carried out in silico modeling to evaluate glutathione affinity on various stages of Na,K-ATPase action cycle, as well as to discover a reaction mechanism of disulfide bond formation between reduced glutathione and oxidized cysteine. To achieve this goal both glutathione and Na,K-ATPase conformer sampling was applied, the reliability of the protein-ligand complexes was examined by MD assay, the reaction mechanism was studied using semi-empirical PM6-D3H4 approach that could have a deal with large organic systems optimization.
AB - Na,K-ATPase is a redox-sensitive transmembrane protein. Understanding the mechanisms of Na,K-ATPase redox regulation can help to prevent impairment of Na,K-ATPase functioning under pathological conditions and reduce damage and death of cells. One of the basic mechanisms to protect Na,K-ATPase against stress oxidation is the glutathionylation reaction that is aimed to reduce several principal oxidized cysteines (244, 458, and 459) that are involved in Na,K-ATPase action regulation. In this study, we carried out in silico modeling to evaluate glutathione affinity on various stages of Na,K-ATPase action cycle, as well as to discover a reaction mechanism of disulfide bond formation between reduced glutathione and oxidized cysteine. To achieve this goal both glutathione and Na,K-ATPase conformer sampling was applied, the reliability of the protein-ligand complexes was examined by MD assay, the reaction mechanism was studied using semi-empirical PM6-D3H4 approach that could have a deal with large organic systems optimization.
KW - Conformer search
KW - Glutathionylation
KW - Hybrid MD
KW - In silico modeling
KW - Na/K-ATPase
KW - PM6-D3H4
UR - http://www.scopus.com/inward/record.url?scp=85090094890&partnerID=8YFLogxK
UR - https://www.mendeley.com/catalogue/41219a87-7714-39c1-8a62-eefd49364675/
U2 - 10.1007/978-3-030-57821-3_36
DO - 10.1007/978-3-030-57821-3_36
M3 - Conference contribution
AN - SCOPUS:85090094890
SN - 978-3-030-57820-6
T3 - Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
SP - 372
EP - 380
BT - Bioinformatics Research and Applications - 16th International Symposium, ISBRA 2020, Proceedings
A2 - Cai, Zhipeng
A2 - Mandoiu, Ion
A2 - Narasimhan, Giri
A2 - Skums, Pavel
A2 - Guo, Xuan
PB - Springer Nature
CY - Cham
T2 - 16th International Symposium on Bioinformatics Research and Applications
Y2 - 1 December 2020 through 4 December 2020
ER -
