ЭБ Коллекция: NPCS Vol.25, no.1 (2022), pp. 1-103NPCS Vol.25, no.1 (2022), pp. 1-103https://elib.bsu.by:443/handle/123456789/2948182026-04-20T23:02:32Z2026-04-20T23:02:32ZDFT Simulation of Geometry and Electronic Structure of Fullerenol–Cisplatin Conjugate as Agent of Cancer TherapyPushkarchuk, A. L.Bezyazychnaya, T. V.Potkin, V. I.Dikusar, E. A.Soldatov, A. G.Kilin, S. Ya.Nizovtsev, A. P.Kutsen, S. A.Pushkarchuk, V. A.Michels, D. L.Lyakhov, D.Kulchitsky, V. A.https://elib.bsu.by:443/handle/123456789/2949022025-10-02T09:32:40Z2022-01-01T00:00:00ZЗаглавие документа: DFT Simulation of Geometry and Electronic Structure of Fullerenol–Cisplatin Conjugate as Agent of Cancer Therapy
Авторы: Pushkarchuk, A. L.; Bezyazychnaya, T. V.; Potkin, V. I.; Dikusar, E. A.; Soldatov, A. G.; Kilin, S. Ya.; Nizovtsev, A. P.; Kutsen, S. A.; Pushkarchuk, V. A.; Michels, D. L.; Lyakhov, D.; Kulchitsky, V. A.
Аннотация: Fully optimized structures of the fullerenol (Fl=C60(OH)24) – cisplatin conjugate (Fl + Cis) were obtained using the DFT simulation. The DFT/B3LYP/SV/Lanl2DZ level of theory has been used. From the results of calculation of the structural parameters, it can be concluded, that the interaction of Fl with Cis in vacuum leads to the increase of the Pt–N bond length compared to the result for Cis and decrease of the Pt–Cl bond length. The solvation effect for the Fl + Cis complex leads to the decrease of the Pt–N bond length compared to the result for vacuum and increase of the Pt–Cl bond length compared to the result for vacuum and increase of the Pt–Cl bond length compared to the result for vacuum. From the results of the calculation of structural parameters for the Fl with Cis conjugate, it can be concluded that the Pt-N bond in the aqueous solution is enhanced while the Pt–Cl bond is weakened, which can affect the biological activity of the Cis in this complex. The influence of the localization of HOMO and LUMO orbitals on the biological activity of the conjugate under consideration was analyzed. The paper presents the results of DFT simulation of the atomic and electronic structure of water-soluble cisplatin conjugate derivatives and nanocarbon structures, such as fullerenol Fl, as well as the results of studying the possible mechanisms of their biological activity.2022-01-01T00:00:00ZDFT Simulation of Cortisone-Fullerenol Agents in the Therapy of Oncological DiseasesDikusar, E. A.Pushkarchuk, A. L.Bezyazychnaya, T. V.Akishina, E. A.Potkin, V. I.Soldatov, A. G.Kutsen, S. A.Stepin, S. G.Nizovtsev, A. P.Kilin, S. Ya.Babichev, L. F.https://elib.bsu.by:443/handle/123456789/2949012025-10-02T09:32:40Z2022-01-01T00:00:00ZЗаглавие документа: DFT Simulation of Cortisone-Fullerenol Agents in the Therapy of Oncological Diseases
Авторы: Dikusar, E. A.; Pushkarchuk, A. L.; Bezyazychnaya, T. V.; Akishina, E. A.; Potkin, V. I.; Soldatov, A. G.; Kutsen, S. A.; Stepin, S. G.; Nizovtsev, A. P.; Kilin, S. Ya.; Babichev, L. F.
Аннотация: 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.2022-01-01T00:00:00ZLinear Skorokhod SDE: Evaluation of Expectations of FunctionalsEgorov, A.Zherelo, A.https://elib.bsu.by:443/handle/123456789/2949002025-10-02T09:32:40Z2022-01-01T00:00:00ZЗаглавие документа: Linear Skorokhod SDE: Evaluation of Expectations of Functionals
Авторы: Egorov, A.; Zherelo, A.
Аннотация: This paper considers a linear stochastic differential equation (SDE) containing the Skorokhod integral. A formula for the approximate calculation of functionals of solutions of this equation is constructed, which is approximately exact for polynomials of the third order.2022-01-01T00:00:00ZPatterned Photoalignment-Based One- and Two-Dimensional Liquid Crystal Forked GratingsKabanova, O. S.Rushnova, I. I.Gorbach, D. V.Melnikova, E. A.Tolstik, A. L.https://elib.bsu.by:443/handle/123456789/2948992025-10-02T09:32:40Z2022-01-01T00:00:00ZЗаглавие документа: Patterned Photoalignment-Based One- and Two-Dimensional Liquid Crystal Forked Gratings
Авторы: Kabanova, O. S.; Rushnova, I. I.; Gorbach, D. V.; Melnikova, E. A.; Tolstik, A. L.
Аннотация: Based on the technology of patterned photoalignment of polymerizable nematic liquid crystal, one- and two-dimensional fork-dislocation gratings which enable formation of singular light beams (optical vortices) have been fabricated and examined. The proposed approach to the formation of a two-dimensional optical structure presents itself a combination of two one-dimensional gratings with mutually orthogonal orientations of the grooves. Phase structures of the formed singular beams as well as their spatial and polarization characteristics have been studied experimentally. The obtained results offer new potentialities in design of optical devices and systems for transformation of phase and polarization structures of light beams.2022-01-01T00:00:00Z