Effect of hydrogen bonding on intermolecular interaction in theranostic problems
Inna L. Plastun, Alexander A. Zakharov, Anatoly A. Naumov, Pavel A. Julidin, Pavel D. Filin, Kirill A. Bryxin Saratov State Technical University named after Yu. A. Gagarin, Saratov, Russia
Abstract
Molecular mechanisms of biomolecules with drugs and water during the drug delivery were studied by molecular modeling using the density functional theory methods. The simulation was based on formed molecular structures and its IR spectra calculation by Gaussian 09 software package.During the analysis of the parameters of the hydrogen bonds formed, it was found that the molecules form sufficiently stable molecular complexes with drugs, nanoparticles and water, which significantly increases the therapeutic effect and the quality of diagnostics.
Speaker
Inna L. Plastun
Saratov State Technical University named after Yu. A. Gagarin
Russia
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