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

IF 1 4区化学 Q4 SPECTROSCOPY Journal of Applied Spectroscopy Pub Date : 2025-02-26 DOI:10.1007/s10812-025-01870-9

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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Abstract

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.

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三组分卡铂-富勒烯醇-奎宁体系和奎宁衍生物的量子化学建模

采用ORCA 5.03软件，在考虑分子间相互作用的HF-3c/MINIS/MINISI+1(d)(Cl)/def2-SV(P)ECP(Pt) harree - fock理论水平上进行量子化学建模，研究了卡铂、富勒烯醇、奎宁及其酯二元加合物及其三组分体系的电子结构和结合能。通过对系统总能量的分析和计算初始组分及其形成的分子系综的最高已占和最低未占分子轨道的能量图，可以确定它们最稳定的组合。协同效应以及三组分卡铂-富勒烯醇C60(OH)24 -奎宁（或奎宁酯）系统用于治疗癌症的前景。

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来源期刊

Journal of Applied Spectroscopy SPECTROSCOPY-

CiteScore

1.30

自引率

14.30%

发文量

145

审稿时长

2.5 months

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.