QUANTUM CHEMICAL MODELING OF A THREE-COMPONENT SYSTEM CARBOPLATIN– FULLERENOL–QUININE AND ITS DERIVATIVES

By means of the quantum chemical modeling within the ORCA 5.03 software package with the HF3c/MINIS/MINIS1+1(d)(Cl)/def2-SV(P)ECP(Pt) level of theory, the electronic structure and binding energy of adducts on the basis of carboplatin, fullerenol, quinine and its esters, as well as their three-component systems were studied. The performed analysis of the total energies of systems and calculated diagrams of the energies of the highest occupied and lowest vacant molecular orbitals of both the initial components and the molecular ensembles they form allowed identifying the most probable combinations of them in terms of stability. Features of synergistic effects have been indicated and prospects for using the three-component system carboplatin–fullerenol C₆₀(OH)₂₄–quinine (or quinine esters) during chemotherapy in oncological practice have been outlined as well.

1. S. P. B. Tchounwou. Eur. J. Pharmacol., 5, N 740 (2014) 364—378

2. Е. А. Дикусар, А. Л. Пушкарчук, Т. В. Безъязычная, Е. А. Акишина, А. Г. Солдатов, С. А. Кутень, Д. В. Ермак, Т. С. Пивоварчик, Д. Б. Мигас, С. Г. Стёпин, А. П. Низовцев, С. Я. Килин, В. А. Кульчицкий, Г. К. Мукушева, М. Р. Алиева, В. И. Поткин. Журн. прикл. спектр., 91, № 4 (2024) 564—570 [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. J. Appl. Spectr., 91, N 4 (2024) 796—802]

3. V. A. Kulchitsky, V. I. Potkin, Y. S. Zubenko, A. N. Chernov, M. V. Talabaev, Y. E. Demidchik, S. K. Petkevich, V. V. Kazbanov, T. A. Gurinovich, M. O. Roeva, D. G. Grigoriev, A. V. Kletskov, V. N. Kalunov. Med. Chem., 8, N 1 (2012) 22—32

4. V. Potkin, A. Pushkarchuk, A. Zamaro, H. Zhou, S. Kilin, S. Petkevich, I. Kolesnik, D. Michels, D. Lyakhov, V. Kulchitsky. Sci. Rep. Nature, 13 (2023) 13624

5. A. Pushkarchuk, T. Bezyazychnaya, V. Potkin, E. Dikusar, A. Soldatov, S. Kilin, A. Nizovtsev, S. Kuten, D. Ermak, V. Pushkarchuk, H. Zhou, V. Kulchitsky. J. Biomed. Res. Environ. Sci., 4, N 2 (2023) 179—183

6. M. V. Putilina, N. V. Teplova. Neurosci. Behav. Physiol., 52, N 8 (2022) 1207—1211

7. D. M. Jonker, S. A. Visser, P. H. van der Graaf, R. A. Voskuyl, M. Danhof. Pharmacol. Ther. Apr., 106, N 1 (2005) 1—18

8. G. K. Mukusheva, A. R. Zhasymbekova, R. B. Seidakhmetova, O. A. Nurkenov, E. A. Akishina, S. K. Petkevich, E. A. Dikusar, V. I. Potkin. Molecules, 27, N 11 (2022) 3476

9. R. Sure, S. Grimme. J. Comp. Chem., 34 (2013) 1672—1685

10. F. Neese. Comp. Mol. Sci., 12 (2022) 1—15

11. Davy Guan, Raymond Lui, Slade T. Matthews. Low-Cost Quantum Mechanical Descriptors for Data Efficient Skin Sensitization QSAR Models Current Research in Toxicology, 7 (2024) 100183

12. Maya Khatun, Sayan Paul, Saikat Roy, Subhasis Dey, Anakuthil Anoop. J. Phys. Chem. A, 127, N 10 (2023) 2242—2257

13. Peter Fürk, Jakob Hofinger, Matiss Reinfelds, Thomas Rath, Heinz Amenitsch, Markus Clark Scharber, Gregor Trimme. Chem. Monthly, 154 (2023) 1369—1381

14. J. Tomasi, B. Mennucci, R. Cammi. Chem. Rev., 105 (2005) 2999—3094

15. Ф. Даниэльс, Р. Олберти. Физическая химия, Москва, Мир (1978)

16. R. Franke. Theoretical Drug Design Method; Elsevier, Amsterdam (1984) 115—123

17. S. P. Gupta, P. Singh, M. C. Bindal. Chem. Rev., 83 (1983) 633

18. Chemcraft — Graphical Software for Visualization of Quantum Chemistry Computations, https://www.chemcraftprog.com

19. K. Fukui, T. Yonezawa, H. Shingu. J. Chem. Phys., 20, N 4 (1952) 722—725

20. D. F. V. Lewis, C. Ioannides, D. V. Parke. Xenobiotica, 24 (1994) 401

21. Mati Karelson, Victor S. Lobanov. Chem. Rev., 96 (1996) 1027—1043

22. M. V. Putz, A. M. Putz. Applications of Density Functional Theory to Biological and Bioinorganic Chemistry, Springer Link, Berlin (2013) 181—231

23. S. Xavier, S. Periandy, S. Ramalingam. Spectrochim. Acta Mol. Biomol. Spectrosc., 137 (2015) 306—320

24. B. Bhattacharya, U. Sarkar. Chem. Phys., 478 (2016) 73—80