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

IF 0.8 4区 化学 Q4 SPECTROSCOPY
E. A. Dikusar, A. L. Pushkarchuk, T. V. Bezyazychnaya, E. A. Akishina, A. G. Soldatov, S. A. Kuten, D. V. Ermak, T. S. Pivovarchik, D. B. Migas, S. G. Styopin, A. P. Nizovtsev, S. Ya. Kilin, V. A. Kulchitskiy, G. K. Mukusheva, V. I. Potkin
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引用次数: 0

Abstract

Quantum chemical modeling using the Hartree–Fock theory level HF-3c/MINIS/MINIS11 (d)(Cl)/def2-SV(P) ECP(Pt) considering intermolecular interaction within the ORCA 5.03 software package was employed to study the electronic structure and binding energy of cisplatin, quinine, and fullerenol adducts and their three-component systems. Analysis of the total energies of the systems and the calculated energy diagrams of the highest occupied and lowest unoccupied molecular orbitals for the initial components and the molecular ensembles formed by them indicated the probable stability of their combinations. The synergistic effects were examined and the prospects for using the three-component cisplatin–quinine–fullerenol C60(OH)24 system in cancer chemotherapy were discussed.

顺铂-富勒烯醇-奎宁三组分体系的量子化学建模
采用 ORCA 5.03 软件包中考虑分子间相互作用的 Hartree-Fock 理论水平 HF-3c/MINIS/MINIS11 (d)(Cl)/def2-SV(P) ECP(Pt) 建立量子化学模型,研究了顺铂、奎宁和富勒烯醇加合物及其三组分体系的电子结构和结合能。通过分析这些体系的总能量以及计算初始成分和它们所形成的分子集合的最高占用和最低未占用分子轨道的能图,可以看出它们的组合具有很高的稳定性。研究还考察了协同效应,并讨论了顺铂-奎宁-富勒烯醇 C60(OH)24 三组分体系在癌症化疗中的应用前景。
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来源期刊
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.
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