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Nanosystems: Physics, Chemistry, Mathematics, 2018, Volume 9, Issue 3, Pages 370–377
DOI: https://doi.org/10.17586/2220-8054-2018-9-3-370-377
(Mi nano320)
 

This article is cited in 5 scientific papers (total in 5 papers)

CHEMISTRY AND MATERIAL SCIENCE

Possibility of drug delivery due to hydrogen bonds formation in nanodiamonds and doxorubicin: molecular modeling

A. N. Bokarev, I. L. Plastun

Saratov State Technical University named after Yury Gagarin, Saratov, Russia
Abstract: The possibility of drug delivery and retention in cells due to hydrogen bond formation between enriched nanodiamonds and highly toxic drugs (for example doxorubicin), is investigated by numerical simulation. Using molecular modeling by the density functional theory method with the B3LYP functional and the 6-31G(d) basic set, we analyze hydrogen bond formation and their influence on IR-spectra and structure of molecular complex which is formed due to interaction between doxorubicin and nanodiamonds enriched by carboxylic groups. Numerical modeling of carboxylated nanodiamonds and doxorubicin interaction is based on nanodiamond representation by a diamond-like nanoparticle with simpler structure. Enriched adamantane (1,3,5,7-adamantanetetracarboxylic acid) is used as an example of carboxylated diamond-like nanoparticle. Combined IR spectrum as imposing of IR spectra for doxorubicin and 1,3,5,7-adamantanetetracarboxylic acid various interaction positions is obtained. The combined IR spectrum demonstrates good agreement with experimental data. The obtained results demonstrate that there can be strong hydrogen bonds between doxorubicin and nanodiamond as one of basic mechanism for drug delivery and retention in cells.
Keywords: doxorubicin, nanodiamond, drug delivery, 1, 3, 5, 7-adamantanetetracarboxylic acid, molecular complex, hydrogen bond, molecular modeling, density functional theory, IR spectrum.
Received: 23.12.2017
Revised: 20.03.2018
Bibliographic databases:
Document Type: Article
PACS: 36.40.Mr
Language: English
Citation: A. N. Bokarev, I. L. Plastun, “Possibility of drug delivery due to hydrogen bonds formation in nanodiamonds and doxorubicin: molecular modeling”, Nanosystems: Physics, Chemistry, Mathematics, 9:3 (2018), 370–377
Citation in format AMSBIB
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\by A.~N.~Bokarev, I.~L.~Plastun
\paper Possibility of drug delivery due to hydrogen bonds formation in nanodiamonds and doxorubicin: molecular modeling
\jour Nanosystems: Physics, Chemistry, Mathematics
\yr 2018
\vol 9
\issue 3
\pages 370--377
\mathnet{http://mi.mathnet.ru/nano320}
\crossref{https://doi.org/10.17586/2220-8054-2018-9-3-370-377}
\isi{https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=Publons&SrcAuth=Publons_CEL&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=000436187100010}
\elib{https://elibrary.ru/item.asp?id=35145924}
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  • This publication is cited in the following 5 articles:
    Citing articles in Google Scholar: Russian citations, English citations
    Related articles in Google Scholar: Russian articles, English articles
    Nanosystems: Physics, Chemistry, Mathematics
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