Scholarlink

<p>The electronic structure and binding energy of adducts and ternary systems of carboplatin, aminolevulinic acid, and fullerenol, both hydrogen-bonded and ester-bonded bioconjugates, were studied using the HF-3c/MINIS/def2-SV(P)/ECP(Pt) quantum-chemical modeling method considering intermolecular interactions and the ORCA 5.03 software package. An analysis of the total energies of the systems and the calculated energy diagrams of the highest occupied and lowest unoccupied molecular orbitals of both the starting components and the molecular assemblies formed by them allowed conclusions to be drawn regarding the most likely stable combinations. Synergistic eff ects of the three-component system carboplatin–aminolevulinic-acid–fullerenol-C<sub>60</sub>(OH)<sub>24</sub> were identifi ed. Potential applications for chemotherapy in oncology were outlined.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Quantum-Chemical Modeling of the Ternary System Carboplatin–Aminolevulinic Acid–Fullerenol

  • 期刊论文

  • 发表日期：

    2026年1月15日

查看全文
  • E. A. Dikusar,
  • A. L. Pushkarchuk,
  • E. A. Akishina,
  • T. V. Bezyazychnaya,
  • A. G. Soldatov,
  • S. A. Kuten,
  • D. V. Ermak,
  • T. S. Pivovarchik,
  • D. B. Migas,
  • A. P. Nizovtsev,
  • S. Ya. Kilin,
  • V. I. Potkin

摘要

The electronic structure and binding energy of adducts and ternary systems of carboplatin, aminolevulinic acid, and fullerenol, both hydrogen-bonded and ester-bonded bioconjugates, were studied using the HF-3c/MINIS/def2-SV(P)/ECP(Pt) quantum-chemical modeling method considering intermolecular interactions and the ORCA 5.03 software package. An analysis of the total energies of the systems and the calculated energy diagrams of the highest occupied and lowest unoccupied molecular orbitals of both the starting components and the molecular assemblies formed by them allowed conclusions to be drawn regarding the most likely stable combinations. Synergistic eff ects of the three-component system carboplatin–aminolevulinic-acid–fullerenol-C60(OH)24 were identifi ed. Potential applications for chemotherapy in oncology were outlined.