Quantum Chemical Modeling of the Three-Component Cisplatin–Fullerenol–Quinine System

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发表日期：

2024年9月12日

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E. A. Dikusar,
A. L. Pushkarchuk,
T. V. Bezyazychnaya,
E. A. Akishina,
A. G. Soldatov,
S. A. Kuten,
D. V. Ermak,
T. S. Pivovarchik,
D. B. Migas,
S. G. Styopin,
A. P. Nizovtsev,
S. Ya. Kilin,
V. A. Kulchitskiy,
G. K. Mukusheva,
V. I. Potkin

摘要

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.