Спектральные проявления механизмов межмолекулярного взаимодействия модифицированных малеимидом полиэлектролитных капсул, используемых в таргетной терапии

Abstract

Mechanisms of intermolecular interaction between components of polyelectrolyte target delivery capsules and maleimide, which enhances the therapeutic action of the capsule, are investigated by quantum chemical modeling methods based on Density Functional Theory (DFT). Molecules of polymer polyelectrolyte capsule components - polyarginine and dextran sulfate and maleimide molecule are investigated. Based on calculation of molecular complexes structures and corresponding IR spectra with analysis of formed hydrogen bonds parameters it was revealed that there was a strong enough hydrogen bonding between maleimide and arginine, included in capsule composition. This allows us to conclude that modification of arginine with maleimide promotes stronger hydrogen bonding with amino acids contained in human body, which is confirmed by calculations, and gives the possibility of using maleimide as an "anchor" to hold the capsule in the tissue.