Energy and structure of bonds in the interaction of organic anions with layered double hydroxide nanosheets

A molecular dynamics study

A. A. Tsukanov, S. G. Psakhie

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

The application of hybrid and hierarchical nanomaterials based on layered hydroxides and oxyhydroxides of metals is a swiftly progressing field in biomedicine. Layered double hydroxides (LDH) possess a large specific surface area, significant surface electric charge and biocompatibility. Their physical and structural properties enable them to adsorb various kinds of anionic species and to transport them into cells. However, possible side effects resulting from the interaction of LDH with anions of the intercellular and intracellular medium need to be considered, since such interaction can potentially disrupt ion transport, signaling processes, apoptosis, nutrition and proliferation of living cells. In the present paper molecular dynamics is used to determine the energies of interaction of organic anions (aspartic acid, glutamic acid and bicarbonate) with a fragment of layered double hydroxide Mg/Al-LDH. The average number of hydrogen bonds between the anions and the hydroxide surface and characteristic binding configurations are determined. Possible effects of LDH on the cell resulting from binding of protein fragments and replacement of native intracellular anions with delivered anions are considered.

Original languageEnglish
Article number19986
JournalScientific Reports
Volume6
DOIs
Publication statusPublished - 28 Jan 2016

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Hydroxides
Nanosheets
Anions
Molecular dynamics
Electric charge
Nutrition
Bicarbonates
Biocompatibility
Nanostructured materials
Aspartic Acid
Specific surface area
Structural properties
Glutamic Acid
Carrier Proteins
Hydrogen bonds
Physical properties
Metals
Cells
hydroxide ion
Ions

ASJC Scopus subject areas

  • General

Cite this

Energy and structure of bonds in the interaction of organic anions with layered double hydroxide nanosheets : A molecular dynamics study. / Tsukanov, A. A.; Psakhie, S. G.

In: Scientific Reports, Vol. 6, 19986, 28.01.2016.

Research output: Contribution to journalArticle

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