Quantum Chemical Modeling of the Three-Component Cisplatin–Fullerenol–Quinine System
Dikusar E.A. Pushkarchuk A.L. Bezyazychnaya T.V. Akishina E.A. Soldatov A.G. Kuten S.A. Ermak D.V. Pivovarchik T.S. Migas D.B. Styopin S.G. Nizovtsev A.P. Kilin S.Y. Kulchitskiy V.A. Mukusheva G.K. Potkin V.I.
September 2024Springer
Journal of Applied Spectroscopy
2024#91Issue 4796 - 802 pp.
Quantum chemical modeling using the Hartree–Fock theory level HF-3c/MINIS/MINIS11 (d)(Cl)/def2-SV(P) ECP(Pt) considering intermolecular interaction within the ORCA 5.03 software package was employed to study the electronic structure and binding energy of cisplatin, quinine, and fullerenol adducts and their three-component systems. Analysis of the total energies of the systems and the calculated energy diagrams of the highest occupied and lowest unoccupied molecular orbitals for the initial components and the molecular ensembles formed by them indicated the probable stability of their combinations. The synergistic effects were examined and the prospects for using the three-component cisplatin–quinine–fullerenol C60(OH)24 system in cancer chemotherapy were discussed.
chemotherapy , cisplatin , energy diagrams of highest occupied and lowest unoccupied molecular orbitals , fullerenol , quantum chemical modeling , quinine , synergism , three-component ensemble
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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
Vitebsk State Order of Peoples’ Friendship Medical University, Vitebsk, 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
Belarusian State University of Informatics and Radioelectronics, Minsk, Belarus
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
Vitebsk State Order of Peoples’ Friendship Medical University
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
Belarusian State University of Informatics and Radioelectronics
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