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Proceedings Paper

Diamond-like nanoparticles influence on flavonoids transport: molecular modelling
Author(s): Inna L. Plastun; Ksenia E. Agandeeva; Andrey N. Bokarev; Nikita S. Zenkin
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Paper Abstract

Intermolecular interaction of diamond-like nanoparticles and flavonoids is investigated by numerical simulation. Using molecular modelling by the density functional theory method, we analyze hydrogen bonds formation and their influence on IR - spectra and structure of molecular complex which is formed due to interaction between flavonoids and nanodiamonds surrounded with carboxylic groups. Enriched adamantane (1,3,5,7 - adamantanetetracarboxylic acid) is used as an example of diamond-like nanoparticles. Intermolecular forces and structure of hydrogen bonds are investigated. IR – spectra and structure parameters of quercetin - adamantanetetracarboxylic acid molecular complex are obtained by numerical simulation using the Gaussian software complex. Received data coincide well with experimental results. Intermolecular interactions and hydrogen bonding structure in the obtained molecular complex are examined. Possibilities of flavonoids interaction with DNA at the molecular level are also considered.

Paper Details

Date Published: 24 March 2017
PDF: 8 pages
Proc. SPIE 10336, Saratov Fall Meeting 2016: Optical Technologies in Biophysics and Medicine XVIII, 103360K (24 March 2017); doi: 10.1117/12.2267905
Show Author Affiliations
Inna L. Plastun, Yuri Gagarin State Technical Univ. of Saratov (Russian Federation)
Ksenia E. Agandeeva, Yuri Gagarin State Technical Univ. of Saratov (Russian Federation)
Andrey N. Bokarev, Yuri Gagarin State Technical Univ. of Saratov (Russian Federation)
Nikita S. Zenkin, Yuri Gagarin State Technical Univ. of Saratov (Russian Federation)


Published in SPIE Proceedings Vol. 10336:
Saratov Fall Meeting 2016: Optical Technologies in Biophysics and Medicine XVIII
Valery V. Tuchin; Elina A. Genina; Dmitry E. Postnov; Vladimir L. Derbov, Editor(s)

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