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
{"title":"Quantum Chemical Modeling of the Three-Component Cisplatin–Fullerenol–Quinine System","authors":"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","doi":"10.1007/s10812-024-01787-9","DOIUrl":null,"url":null,"abstract":"<p>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 C<sub>60</sub>(OH)<sub>24</sub> system in cancer chemotherapy were discussed.</p>","PeriodicalId":609,"journal":{"name":"Journal of Applied Spectroscopy","volume":null,"pages":null},"PeriodicalIF":0.8000,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Applied Spectroscopy","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1007/s10812-024-01787-9","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"SPECTROSCOPY","Score":null,"Total":0}
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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.
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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