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

The method of quantum chemical modeling using the level of Hartree–Fock theory HF-3c/MINIS/MINIS11 theory(d)(Cl)/def2-SV(P)ECP(Pt), considering intermolecular interaction within the ORCA 5.03 software package, studied the electronic structure and binding energy of cisplatin, quinine and fullerenol adducts and their three-component systems. By analyzing the total energies of the systems and the calculated energy diagrams of the higher occupied and lower unoccupied molecular orbitals for the initial components and the molecular ensembles formed by them, we drew conclusions about the most probable their combinations in terms of stability. The nature of synergistic effects is assumed and the prospects for using the three-component cisplatin-quinine-fullerenol С₆₀(OH)₂₄ system during chemotherapy in oncological practice are outlined.

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