Shestopalova G. Molecular mechanisms of hydration and complex formation of nucleic acids with biological active compounds

Objects of investigation are the structure and hydration environment of nucleic acids (NA) fragments with different nucleotides compositions and conformations, aromatic biological active compounds (BAC) and NA-BAC complexes. The aim of this work is to get understanding of underlying principles of the formation of structure and hydration NA fragments, BAC and the complexes of NA-BAC. Methods of investigation: a Monte Carlo method, molecular dynamics, molecular docking; IR-spectroscopy, piezogravimetry. In the dissertation work a solution of important problem of molecular biophysics was given for the first time: the structures and hydration environments are found and visualized; the different components of interaction energies are calculated for all systems under investigation. The molecular mechanisms of formation of hydration environments of oligonucleotides on dependence of their composition and conformation are established; the most probable molecular models of NA-BAC investigated complexes are suggested; the role of water environment in stabilization of such complexes is determined. The combined analisys of the results of computer simulations and experimental data may be proposed as the method for getting and estimation of physical parameters of biological activity of potential anticancer drugs on molecular level. Field of application - molecular biophysics, biotechnology, molecular biology and pharmacology