Na/K-ATPase Glutathionylation: in silico Modeling of Reaction Mechanisms

Yaroslav V. Solovev, Daria S. Ostroverkhova, Gaik Tamazian, Anton V. Domnin, Anastasya A. Anashkina, Irina Yu. Petrushanko, Eugene O. Stepanov, Yu. B. Porozov

Результат исследований: Публикации в книгах, отчётах, сборниках, трудах конференцийстатья в сборнике материалов конференциинаучнаярецензирование

Аннотация

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.
Язык оригиналаанглийский
Название основной публикацииBioinformatics Research and Applications
Подзаголовок основной публикации16th International Symposium, ISBRA 2020, Moscow, Russia, December 1–4, 2020, Proceedings
Место публикацииCham
ИздательSpringer Nature
Страницы372-380
Число страниц9
ISBN (электронное издание)978-3-030-57821-3
ISBN (печатное издание)978-3-030-57820-6
DOI
СостояниеЭлектронная публикация перед печатью - 18 авг 2020
Событие16th International Symposium on Bioinformatics Research and Applications - Moscow, Российская Федерация
Продолжительность: 1 дек 20204 дек 2020

Серия публикаций

НазваниеLNCS
Том12304
ISSN (печатное издание)0302-9743

конференция

конференция16th International Symposium on Bioinformatics Research and Applications
СтранаРоссийская Федерация
ГородMoscow
Период1/12/204/12/20

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