Modeling of mitoxantrone with targeted delivery polyelectrolyte capsules intermolecular interaction mechanisms

Abstract

Using molecular modeling by the B3LYP density functional theory method with a base set of 6-31G (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 mitoxantrone and polyelectrolyte capsules consisting of polyarginine and dextran sulfate. As a result of calculations, various variants of molecular complexes consisting of mitoxantrone, polyarginine and dextran sulfate were considered. The results show that dextran sulfate forms weak hydrogen bonds with polyarginine and with mitoxantrone. Polyarginin forms strong and medium bonds with mitoxantrone. 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.

Speaker

Inna L. Plastun
Yuri Gagarin State Technical University of Saratov
Russia

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