Quantum Chemical Modeling of Three-Component Carboplatin–Fullerenol–Quinine Systems and Quinine Derivatives
Dikusar E.A. Pushkarchuk A.L. Akishina E.A. Soldatov A.G. Kuten S.A. Ermak D.V. Pivovarchik T.S. Migas D.B. Nizovtsev A.P. Kilin S.Y. Kulchitskiy V.A. Mukusheva G.K. Aliyeva M.R. Zhou H. Potkin V.I.
March 2025Springer
Journal of Applied Spectroscopy
2025#92Issue 11 - 7 pp.
Quantum chemical modeling on the level of HF-3c/MINIS/MINISI+1(d)(Cl)/def2-SV(P)ECP(Pt) Hartree–Fock theory taking account of intermolecular interaction using the ORCA 5.03 software package was carried out to study the electronic structure and binding energy of binary adducts of carboplatin, fullerenol, quinine and its esters, as well as their three-component systems. The analysis of the total energies of systems and calculated diagrams of the energies of the highest occupied and lowest unoccupied molecular orbitals of both the initial components and the molecular ensembles they form allowed the identification of their most stable combinations. Synergistic effects were indicated along with the prospects for use of the three-component carboplatin–fullerenol C60(OH)24–quinine (or quinine esters) systems for the treatment of cancer.
adduct , carboplatin , chemotherapy , energy diagrams of highest occupied and lowest unoccupied molecular orbitals , fullerenol , molecular ensemble , quantum chemical modeling , quinine , quinine esters , synergism , three-component system
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Institute of Physical Organic Chemistry of the National Academy of Sciences of Belarus, Minsk, Belarus
Scientific and Practical Materials Research Center of the National Academy of Sciences of Belarus, Minsk, Belarus
Institute of Nuclear Problems of the Belarusian State University, Minsk, Belarus
Belarusian State University of Informatics and Radioelectronics, Minsk, Belarus
B. I. Stepanov Institute of Physics of the National Academy of Sciences of Belarus, Minsk, Belarus
Institute of Physiology of the National Academy of Sciences of Belarus, Minsk, Belarus
Karaganda Buketov University, Karaganda, Kazakhstan
Jiaxing University, Jiaxing, China
Institute of Physical Organic Chemistry of the National Academy of Sciences of Belarus
Scientific and Practical Materials Research Center of the National Academy of Sciences of Belarus
Institute of Nuclear Problems of the Belarusian State University
Belarusian State University of Informatics and Radioelectronics
B. I. Stepanov Institute of Physics of the National Academy of Sciences of Belarus
Institute of Physiology of the National Academy of Sciences of Belarus
Karaganda Buketov University
Jiaxing University
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