Structural, Electronic and Topological Properties of Carboplatin Conjugate with Fullerenol

Structural, Electronic and Topological Properties of Carboplatin Conjugate with Fullerenol

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 carrie...

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Main Authors: A. L. Pushkarchuk, T. V. Bezyazychnaya, V. I. Potkin, E. A. Dikusar, A. G. Soldatov, S. Ya. Kilin, A. P. Nizovtsev, S. A. Kutsen, D. V. Yermak, T. S. Pivovarchik, D. B. Migas, V. A. Kulchitsky
Format: Article
Language:Russian
Published: Educational institution «Belarusian State University of Informatics and Radioelectronics» 2025-02-01
Series:Doklady Belorusskogo gosudarstvennogo universiteta informatiki i radioèlektroniki
Subjects:
quantum chemistry
hf-3c method
quantum theory of atoms in molecules
orca software package
fullerenol
carboplatin
conjugate
drugs
targeted delivery
toxicology
Online Access:https://doklady.bsuir.by/jour/article/view/4055
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Summary: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.
ISSN:1729-7648

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