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<p>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 C<sub>60</sub>(OH)<sub>24</sub>–quinine (or quinine esters) systems for the treatment of cancer.</p>

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Quantum Chemical Modeling of Three-Component Carboplatin–Fullerenol–Quinine Systems and Quinine Derivatives

  • 期刊论文

  • 发表日期：

    2025年2月26日

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  • 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

摘要

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.