E. A. Dikusar, A. L. Pushkarchuk, E. A. Akishina, A. G. Soldatov, S. A. Kuten, D. V. Ermak, T. S. Pivovarchik, D. B. Migas, A. P. Nizovtsev, S. Ya. Kilin, V. A. Kulchitskiy, G. K. Mukusheva, M. R. Aliyeva, H. Zhou, V. I. Potkin
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Quantum Chemical Modeling of Three-Component Carboplatin–Fullerenol–Quinine Systems and Quinine Derivatives
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.
期刊介绍：
Journal of Applied Spectroscopy reports on many key applications of spectroscopy in chemistry, physics, metallurgy, and biology. An increasing number of papers focus on the theory of lasers, as well as the tremendous potential for the practical applications of lasers in numerous fields and industries.
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