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

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

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.

Original languageEnglish
Title of host publicationProceedings of the International Conference on Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2019
EditorsVictor E. Panin, Sergey G. Psakhie, Vasily M. Fomin
PublisherAmerican Institute of Physics Inc.
ISBN (Electronic)9780735419124
DOIs
Publication statusPublished - 19 Nov 2019
Externally publishedYes
EventInternational Conference on Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2019 - Tomsk, Russian Federation
Duration: 1 Oct 20195 Oct 2019

Publication series

NameAIP Conference Proceedings
Volume2167
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

ConferenceInternational Conference on Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2019
Country/TerritoryRussian Federation
CityTomsk
Period1/10/195/10/19

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