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

• Published in: Russian chemical bulletin Vol. 70; no. 7; pp. 1269 - 1274
• Main Authors: Ignat’ev, V. M., Emel’yanova, N. S., Kurmaz, S. V., Fadeeva, N. V.
• Format: Journal Article
• Language: English
• Published: New York Springer US 01-07-2021; Springer Nature B.V
• Subjects: Antibiotics; Aqueous solutions; Chemistry; Chemistry and Materials Science; Chemistry/Food Science; Copolymers; Density functional theory; Doxorubicin; Full Articles; Hydrogen bonds; Inorganic Chemistry; Mathematical analysis; Organic Chemistry; Quantum chemistry; Quantum theory; poly; doxorubicin; hydrogen bonds; vinylpyrrolidone; TPSSh hybrid functional; QTAIM
• ISSN: 1066-5285; 1573-9171
• DOI: 10.1007/s11172-021-3210-7

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.