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

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Abstract

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.

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Authors and Affiliations

  1. Institute of Problems of Chemical Physics, Russian Academy of Sciences, 1b prosp. Akad. Semenova, 142432, Chernogolovka, Moscow Region, Russian Federation

    V. M. Ignat’ev, N. S. Emel’yanova, S. V. Kurmaz & N. V. Fadeeva

  2. Department of Fundamental Physical and Chemical Engineering, Lomonosov Moscow State University, Build. 51, 1 Leninskie Gory, 119991, Moscow, Russian Federation

    V. M. Ignat’ev & N. S. Emel’yanova

Authors
  1. V. M. Ignat’ev
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  2. N. S. Emel’yanova
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  3. S. V. Kurmaz
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  4. N. V. Fadeeva
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Corresponding author

Correspondence to V. M. Ignat’ev.

Additional information

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 7, pp. 1269–1274, July, 2021.

This work was carried out as part of the State Assignment (Theme No. AAAA-A19-119071890015-6).

This paper does not contain descriptions of studies on animals or humans.

The authors declare no competing interests.

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Ignat’ev, V.M., Emel’yanova, N.S., Kurmaz, S.V. et al. Hydrogen bonds formed upon encapsulation of doxorubicin into amphiphilic N-vinylpyrrolidone copolymer: a quantum chemical study. Russ Chem Bull 70, 1269–1274 (2021). https://doi.org/10.1007/s11172-021-3210-7

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  • DOI: https://doi.org/10.1007/s11172-021-3210-7

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