IR spectra and structure of supramolecular complexes of diamond-like nanoparticles with drugs and biomolecules

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 and mitoxantrone), 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 drug and nanodiamonds enriched by carboxylic groups. Numerical modeling of carboxylated nanodiamonds and drug 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/mitoxantrone and 1,3,5,7-adamantanetetracarboxylic acid various interaction positions is obtained.

Speaker

Andrey Bokarev
Yuri Gagarin State Technical University of Saratov
Russian Federation

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