Structural, Electronic and Topological Properties of Carboplatin Conjugate with Fullerenol
https://doi.org/10.35596/1729-7648-2025-23-1-14-20
Abstract
The article presents the calculation of the structural and electronic characteristics of a conjugate consisting of the drug carboplatin (C6H12N2O4Pt) and a fullerenol (C60(OH)24) nanocarrier by the HF-3c method. Optimization of the geometric structure of the conjugate in an aqueous medium was carried out using the same level of theory and the polarizable continuum model. To clarify the nature of the intermolecular bond and assess the strength of the interaction between the carboplatin molecule and fullerenol, a topological analysis of the mechanisms of non-covalent interaction was performed based on the quantum theory of atoms in molecules. Individual paired atomic non-covalent interactions in the conjugate were analyzed and their energies were estimated using the correlation between the interaction energy and the characteristics of the electron density at the critical points of the bonds. It is shown that the conjugate is formed due to weak interaction forces between carboplatin and fullerenol, ensuring the release of the drug when delivering it to the corresponding DNA region without significant energy costs. The studied conjugates can be used for targeted drug delivery.
About the Authors
A. L. Pushkarchuk
Institute of Physical-Organic Chemistry of the National Academy of Sciences of Belarus
Belarus
Belarus
Сand. of Sci., Senior Researcher at the Laboratory of Ion Exchange and Sorption
Minsk
T. V. Bezyazychnaya
Institute of Physical-Organic Chemistry of the National Academy of Sciences of Belarus
Belarus
Belarus
Сand. of Sci., Senior Researcher at the Laboratory of Ion Exchange and Sorption
Minsk
V. I. Potkin
Institute of Physical-Organic Chemistry of the National Academy of Sciences of Belarus
Belarus
Belarus
Academician of NAS of Belarus, Dr. of Sci. (Chem.), Professor, Head of the Laboratory of Chemistry of Heterocyclic Compounds
Minsk
E. A. Dikusar
Institute of Physical-Organic Chemistry of the National Academy of Sciences of Belarus
Russian Federation
Russian Federation
Сand. of Sci., Senior Researcher at the Laboratory of Chemistry of Heterocyclic Compounds
Minsk
A. G. Soldatov
Scientific and Practical Center of the National Academy of Sciences of Belarus for Materials Scienсe
Belarus
Belarus
Head of the Laboratory of Superconducting Material Physics
Minsk
S. Ya. Kilin
Institute of Physics of the National Academy of Sciences of Belarus
Belarus
Belarus
Academician of NAS of Belar us, Dr. of Sci. (Phys. and Math.), Professor, Head of the Center of Quantum Optics and Quantum Informatics
Minsk
A. P. Nizovtsev
Institute of Physics of the National Academy of Sciences of Belarus
Russian Federation
Russian Federation
Dr. of Sci. (Phys. and Math.), Leading Researcher at the Center of Quantum Optics and Quantum Informatics
Minsk
S. A. Kutsen
Institute for Nuclear Processes of Belarusian State University
Belarus
Belarus
Сand. of Sci., Head of the Laboratory of Theoretical Physics and Simulation
Minsk
D. V. Yermak
Institute for Nuclear Processes of Belarusian State University
Russian Federation
Russian Federation
Leading Software Engineer of the Laboratory of Fundamental Interactions
Minsk
T. S. Pivovarchik
Belarusian State University of Informatics and Radioelectronics
Belarus
Belarus
Pivovarchik Tatsiana Sergeevna, Postgraduate
220013, Minsk, P. Brovki St., 6
D. B. Migas
Belarusian State University of Informatics and Radioelectronics
Belarus
Belarus
Dr. of Sci. (Phys. and Math.), Associate Professor, Head of the Micro- and Nanoelectronic Department
Minsk
V. A. Kulchitsky
Institute of Physiology of the National Academy of Sciences of Belarus
Belarus
Belarus
Minsk
References
1. De Sousa G. F., Wlodarczyk S. R., Monteiro G. (2014) Carboplatin: Molecular Mechanisms of Action Associated with Chemoresistance. Brazilian Journal of Pharmaceutical Sciences. 50 (4), 693–701.
2. Sure R., Grimme S. (2013) Corrected Small Basis Set Hartree-Fock Method for Large Systems. Journal of Computational Chemistry. (34).
3. Nees F. (2022) Software Update: The ORCA Program System – Version 5.0. WIREs Computational Molecular Science. 12 (5).
4. Tomasi J., Mennucci B., Cammi R. (2005) Quantum Mechanical Continuum Solvation Models. Chemical Reviews. 105 (8), 2999−3094.
5. Bader R. F. W. (1994) Atoms in Molecules: A Quantum Theory. New York, USA, Oxford University Press Publ.
6. Savin A., Nesper R., Wengert S., Fässler T. E. (1997) ELF: The Electron Localization Function. Angewandte Chemie International Edition in English. 36 (17), 1808–1832.
7. Tian Lu. J. (2024) A New Introduction Paper of Multiwfn Has Been Published Recently! Journal of Chemical Physics. Available: http://sobereva.com/multiwfn/ (Accessed 19 October 2024).
8. Bader R. F. W. (1998) A Bond Path: A Universal Indicator of Bonded Interactions. Journal of Physical Chemistry A. 102 (37), 7314–7323.
9. Koch U., La Popelier P. (1995) Characterization of C-H-O Hydrogen Bonds on the Basis of the Charge Density. Journal of Physical Chemistry. 99 (24), 9747–9754.
Review
For citations:
Pushkarchuk A.L., Bezyazychnaya T.V., Potkin V.I., Dikusar E.A., Soldatov A.G., Kilin S.Ya., Nizovtsev A.P., Kutsen S.A., Yermak D.V., Pivovarchik T.S., Migas D.B., Kulchitsky V.A. Structural, Electronic and Topological Properties of Carboplatin Conjugate with Fullerenol. Doklady BGUIR. 2025;23(1):14-20. (In Russ.) https://doi.org/10.35596/1729-7648-2025-23-1-14-20
Views: 83
Email this article 