Diamond-like nanoparticles influence on flavonoids transport: molecular modelling

Inna L. Plastun; Ksenia E. Agandeeva; Andrey N. Bokarev; Nikita S. Zenkin

doi:10.1117/12.2267905

24 March 2017 Diamond-like nanoparticles influence on flavonoids transport: molecular modelling

Inna L. Plastun, Ksenia E. Agandeeva, Andrey N. Bokarev, Nikita S. Zenkin

Proceedings Volume 10336, Saratov Fall Meeting 2016: Optical Technologies in Biophysics and Medicine XVIII; 103360K (2017) https://doi.org/10.1117/12.2267905
Event: Saratov Fall Meeting 2016: Fourth International Symposium on Optics and Biophotonics, 2016, Saratov, Russian Federation

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.

Citation Download Citation

Inna L. Plastun, Ksenia E. Agandeeva, Andrey N. Bokarev, and Nikita S. Zenkin "Diamond-like nanoparticles influence on flavonoids transport: molecular modelling", Proc. SPIE 10336, Saratov Fall Meeting 2016: Optical Technologies in Biophysics and Medicine XVIII, 103360K (24 March 2017); https://doi.org/10.1117/12.2267905

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