Proceedings of The XXVI Annual International Conference "Saratov Fall Meeting 2022", September 26-30, 2022, Saratov, Russia
Spectroscopy and physics of atoms and molecules

Spectral manifestations of mechanisms of intermolecular interaction of maleimide-modified polyelectrolyte capsules used in the targeted therapy

I. L. Plastun, A. A. Zakharov, A. A. Naumov

Yuri Gagarin State Technical University of Saratov, Saratov, Russia

Abstract: Methods of quantum-chemical modeling based on the density functional theory are used to study the mechanisms of intermolecular interaction between the elements of polyelectrolyte capsules of targeted delivery with maleimide, a substance that enhances the therapeutic effect of the capsule. Subjects of the study are molecules of layers of the polymer polyelectrolyte capsule: polyarginine and dextran sulfate, as well as the maleimide molecule. Based on the calculation of the structures of molecular complexes and their corresponding IR spectra, followed by an analysis of the parameters of the resulting hydrogen bonds, the presence of a quite strong hydrogen bonding was found between maleimide and arginine, which is part of the capsule. This suggests that the modification of arginine with maleimide promotes stronger hydrogen bonding with amino acids contained in the human body, which is confirmed by calculations, and makes it possible to use maleimide as an “anchor” that holds the capsule in the tissue.

Keywords: molecular modeling, density functional theory, IR spectra, intermolecular interaction, hydrogen bonding, maleimide, arginine, polyelectrolyte capsules.

DOI: 10.21883/OS.2023.06.55904.117-23

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