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Information × Registration Number 0219U100726, 0118U000662 , R & D reports Title Modeling the competitive binding of water molecules and hydrogen peroxide to atomic DNA groups. popup.stage_title Head Volkov Sergey N., Доктор фізико-математичних наук Registration Date 01-03-2019 Organization Bogolybov Institute for Theoretical Physics of NASU popup.description2  In the framework of the project, for the first time, the competitive interaction of water and hydrogen peroxide with centers of specific and nonspecific DNA recognition was investigated. In aqueous media, stable conformations of complexes consisting of H2O and H2O2 molecules and DNA atomic groups were determined by conformational analysis and the density functional method. It was established that the hydrogen peroxide molecule forms stable compounds with atomic groups of nucleic bases, which proved to be more stable compared to the corresponding complexes with water molecules, as well as more stable than complexes with atoms of the DNA. With almost twice the mass of water, as well as the possibility of forming more hydrogen bonds, peroxide is delayed by atomic DNA groups for a longer time, blocking the centers of specific molecule recognition. The formation of stable complexes of hydrogen peroxide molecules with atomic groups of nucleic bases should lead to blocking the genetic activity of the DNA macromolecule as a whole. The results obtained are important for understanding the mechanisms of neutralizing the activity of DNA macromolecules in cancer cells, in particular in the ion therapy method, and allow us to formulate a holistic mechanism for the influence of hydrogen peroxide on the processes for the transfer of genetic information in biological cells. Product Description popup.authors Zdorevsky Oleksii O. Kriachko Yevhen S. Pyatnytskij Dmytro V. Perepelytsya Sergiy M. popup.nrat_date 2020-04-02 Close