Modern Physics Letters B Vol. 34, Nos. 19 & 20 (2020) 2040064 (8 pages) © World Scientific Publishing Company DOI: 10.1142/S0217984920400643 Models nanocomplexes based on C 60 fullerene for creation of biologically active agents for medicine S. P. Repetsky *,† , I. G. Vyshyvana * , H. M. Kuznietsova * and V. K. Rybalchenko * * Institute of High Technologies, Taras Shevchenko National University of Kyiv, 4-g Academician Glushkov Avenue, Kyiv 03022, Ukraine † National University of Kyiv-Mohyla Academy, 2 Skovorody vul., Kyiv 04070, Ukraine S. P. Kruchinin Bogolyubov Institute for Theoretical Physics, 14-6 Metrolohichna Street, Kyiv 03143, Ukraine O. I. Tykhoniuk, D. S. Milokhov and O. V. Khilya Department of Chemistry, Taras Shevchenko National University of Kyiv, 12 Lva Tolstoho Street, Kyiv 01033, Ukraine R. M. Melnyk ‡ National University of Kyiv-Mohyla Academy, 2 Skovorody vul., Kyiv 04070, Ukraine melnykrm@ukma.edu.ua Received 7 February 2020 Accepted 20 March 2020 Published 9 July 2020 Complex drugs based on C 60 fullerence and pyrrole derivatives are promising for the development of antitumor and anti-inflammatory agents for use in targeted therapy, but have little efficiency in the synthesis of such complexes and have virtually no stable syn- thesis products with fullerene. The stability of the nanocomplex based on [60] PCBA and the intermediate compound based on “1H-pyrrole-2,5-dione” effective for the synthesis of targeted therapeutic agents was investigated by means of numerical calculations. The application of quantum-chemical methods in the Gaussian package establishes the sta- bility of the nanocomplex at human body temperatures, the possibility of using such complexes for further study of the therapeutic properties of the individual components of the decomposition products of the nanocomplex. Keywords : Modeling of nanocomplexes; quantum-mechanical methods; antitumor and anti-inflammatory agents; fullerene; pyrrole derivative. PACS Number(s): 87.15.-v, 87.15.A, 87.15.ag, 36.40.-c, 36.40.Qv ‡ Corresponding author. 2040064-1 Mod. Phys. Lett. B 2020.34. Downloaded from www.worldscientific.com by 194.44.142.6 on 01/13/21. Re-use and distribution is strictly not permitted, except for Open Access articles.