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

A. N. Bokarev – Saratov State Technical University named after Yury Gagarin, Saratov, Russia; andreybokarev@mail.ru
I. L. Plastun – Saratov State Technical University named after Yury Gagarin, Saratov, Russia; inna_pls@mail.ru

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.

PACS 36.40.Mr

DOI 10.17586/2220-8054-2018-9-3-370-377


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