Mechanisms of intermolecular interaction of mitoxantrone with targeted delivery polyelectrolyte capsules

Background and Objectives: Polyelectrolyte capsules are one of the most promising materials for targeted drug delivery - one of the rapidly developing areas of modern chemistry, pharmacology and medicine. They have a wide range of applications due to various methods of controlling their physical and chemical properties. In this paper, the possibility of drug delivery and retention in cells due to the formation of hydrogen bonds between a polyelectron capsule and highly toxic drugs on the example of mitoxantrone is investigated by molecular modeling. Materials and Methods: Using molecular modeling by the B3LYP density functional theory method with a base set of 6–31 G (d), we analyze the formation of hydrogen bonds and their effect on the IR spectra and structure of the molecular complex formed as a result of the interaction of the drug mitoxantrone and polyelectrolyte capsules consisting of polyarginine and dextran sulfate. Due to the large size of the polyarginine molecule, which consists of repeating fragments, one link is used in the work, namely arginine. Results: As a result of calculations, various variants of molecular complexes consisting of mitoxantrone, polyarginine and dextran sulfate were considered. The results have shown that dextran sulfate forms weak hydrogen bonds with polyarginine and with mitoxantrone. Polyarginin forms strong and close to strong bonds with mitoxantrone. Conclusions: Based on the results obtained, it can be concluded that polyarginine plays a significant role as a substance that holds mitoxantrone in the capsule, and dextran sulfate, on the contrary, plays the role of a buffer substance. Encapsulation can be considered as one of the main mechanisms of targeted drug delivery and their retention in the cells and, thus, increasing the therapeutic effectiveness of drugs.