Hydrogen bonds formed upon encapsulation of doxorubicin into amphiphilic N-vinylpyrrolidone copolymer: a quantum chemical study

Autor:	N. V. Fadeeva, Svetlana V. Kurmaz, Nina S. Emel’yanova, V. M. Ignat’ev
Rok vydání:	2021
Předmět:	chemistry.chemical_classification chemistry.chemical_compound Aqueous solution Chemistry Computational chemistry Hydrogen bond Amphiphile N-Vinylpyrrolidone Copolymer Molecule Density functional theory General Chemistry Polymer
Zdroj:	Russian Chemical Bulletin. 70:1269-1274
ISSN:	1573-9171 1066-5285
Popis:	The structures of H-complexes of the anthracycline antibiotic doxorubicin with poly-N-vinylpyrrolidone segments in an aqueous medium were examined using the density functional theory and in terms of the quantum theory “Atoms in molecule” (QTAIM analysis). Quantum chemical calculations of key geometric and energy parameters of the complexes were carried out and the thermodynamic stabilities of the complexes relative to one another were compared. Based on the results obtained, possible structures of the system under study in aqueous solutions are described and the assumption is made that N-vinylpyrrolidone copolymers can be used as polymer carriers for the targeted delivery of doxorubicin.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::32b9984a540ee00ddc8d4220b87b7506 https://doi.org/10.1007/s11172-021-3210-7 Zobrazit plný text záznamu Full text from SpringerLink