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

被引：4

作者：

Ignat'ev, V. M. ^{[1
,2
]}

Emel'yanova, N. S. ^{[1
,2
]}

Kurmaz, S. V. ^{[1
]}

Fadeeva, N. V. ^{[1
]}

机构：

[1] Russian Acad Sci, Inst Problems Chem Phys, 1b Prosp Akad Semenova, Chernogolovka 142432, Moscow Region, Russia

[2] Lomonosov Moscow State Univ, Dept Fundamental Phys & Chem Engn, Build 51,1 Leninskie Gory, Moscow 119991, Russia

来源：

RUSSIAN CHEMICAL BULLETIN | 2021年 / 70卷 / 07期

关键词：

doxorubicin; poly-N-vinylpyrrolidone; TPSSh hybrid functional; QTAIM; hydrogen bonds; TRIETHYLENE GLYCOL DIMETHACRYLATE; POLYMER NANOPARTICLES; MOLECULES; IMPROVE; ENERGY; CHAINS; WATER;

D O I：

10.1007/s11172-021-3210-7

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：1269 / 1274

页数：6

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