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Information × Registration Number 0210U001056, 0107U001331 , R & D reports Title Thermodynamics of complexation of aromatic ligands with DNA popup.stage_title Head Evstigneev Maxim Pavlovich, Registration Date 19-01-2010 Organization Sevastopol National Technical University popup.description2 The goal of the project is to develop a method of computation of the contribution of various physical factors to the Gibb's free energy of complex formation between aromatic ligands and DNA. In order to achieve this goal the following principal tasks are being solved: 1.Using one-dimensional 1H NMR and optical spectroscopy a measurement of the change of the observed experimental parameter (chemical shifts and absorption) with concentration and temperature in the mixed Ligand-DNA solution; 2.Computation of the resultant change in Gibb's free energy (dG), enthalpy (dH), entropy (dS) and heat capacity (dCp) in the complexation reactions on the basis of experimental concentration and temperature curves; 3.Computation of the spatial structures of the intercalated Ligand-DNA complexes using two-dimensional 1H NMR spectroscopy data measured in aqueous solution; 4.Computation of potential types of interactions on Ligand-DNA complex formation using molecular modelling methods; 5.Computation of the contribution to the free energy of Ligand-DNA complexation from the sources of entropic nature. The main result of this work is a method of computation of the contribution of principal physical factors to the resultant free energy of aromatic Ligand-DNA complexation: change in conformational energy of DNA and the ligand; change of degrees of freedom upon formation of the complex; hydrophobic contribution from the solvent; polyelectrolyte contribution; and contribution from atom-atom interactions in the complex and interactions with the solvent. The possibility of quantitative estimation of the contribution of various factors to the stabilization of the complexes creates a background for development of modern strategy of rational aromatic drug design with an aim of optimisation their medico-biological effect, and also to deepen an understanding of binding of biologically important aromatic molecules with receptors in the cell: DNA and proteins. Product Description popup.authors Євстигнєєв Максим Павлович Барановський Сергій Федорович Болотін Петр Андрійович Костюков Віктор Валентинович popup.nrat_date 2020-04-02 Close