Steered molecular dynamics of serotonin adsorption by AlOOH and Fe(OH)2 nanosheets

A. A. Tsukanov, E. V. Mamonova, L. O. Gavrilova, M. A. Sadovoy

Результат исследований: Глава в книге, отчете, сборнике статейМатериалы для конференциирецензирование

Аннотация

Nanostructured metal (oxy)hydroxides acting as an aggregator of coagulation proteins and capable of changing the ion balance and purifying the medium are a promising base for the development of the materials with hemostatic action. In the present study in order to examine the capability of AlOOH and Fe(OH)2 nanosheets to accumulate a bioactive compound, forming a hierarchical nano-agent, the serotonin free energy change during its interaction with these nanosheets was estimated numerically. Using the steered molecular dynamics, it was found that the adsorption of serotonin by AlOOH occurs with the hydrogen bonds formation both by an amino group with surface oxygen atoms and by phenolic ring oxygen with a nanosheet OH-groups, depending on pH. The interaction of both zwitterionic and cationic serotonin with Fe(OH)2 nanosheet is characterized by a weak adsorption.

Язык оригиналаАнглийский
Название основной публикацииProceedings of the International Conference on Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2019
РедакторыVictor E. Panin, Sergey G. Psakhie, Vasily M. Fomin
ИздательAmerican Institute of Physics Inc.
ISBN (электронное издание)9780735419124
DOI
СостояниеОпубликовано - 19 нояб. 2019
Опубликовано для внешнего пользованияДа
СобытиеInternational Conference on Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2019 - Tomsk, Российская Федерация
Продолжительность: 1 окт. 20195 окт. 2019

Серия публикаций

НазваниеAIP Conference Proceedings
Том2167
ISSN (печатное издание)0094-243X
ISSN (электронное издание)1551-7616

Конференция

КонференцияInternational Conference on Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2019
Страна/TерриторияРоссийская Федерация
ГородTomsk
Период1/10/195/10/19

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