An Interdisciplinary Journal

2022, Vol.25, No., pp. 92 - 98

DFT Simulation of Cortisone-Fullerenol Agents in the Therapy of Oncological Diseases

E. A. Dikusar, A. L. Pushkarchuk, T. V. Bezyazychnaya, E. A. Akishina, V. I. Potkin, A. G. Soldatov, S. A. Kutsen, S. G. Stepin, A. P. Nizovtsev, S. Ya. Kilin, and L. F. Babichev

In order to therapeutically destroy oncological neoplasms chemotherapy or radiotherapy is usually applied, and in isotope medicine short-lived radionuclides are injected into the tumor (59Fe, 90Y, 95Zr, 99mTc, 106Ru, 114mIn, 147;148;155Eu, 170Tm, 188Re, 210Po, 222Rn, 230U, 237Pu, 240;241Cm, 253Es). Binary (or neutron-capture) is a technology developed for a selective effect on malignant neoplasms and using drugs tropic to tumors containing nonradioactive nuclides (10B, 113Cd, 157Gd etc.). Triadic is the sequential introduction into the body of a combination of two or more separately inactive and harmless components, tropic to tumor tissues and capable of selectively accumulating in them or entering into chemical interaction with each other and destroying tumor neoplasms under the influence of certain sensitizing external influences. The aim of this work is quantum-chemical simulation of the electronic structure and analysis of the thermodynamic stability of new cortisone-fullerenol agents for the treatment of tumor neoplasms. The need for preliminary studies of modeling such objects is due to the very high labor intensity, cost and complexity of their practical production.

Key words: DFT-modeling, electronic structure, cortisone, fullerenol clusters


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