Drapak I. Studing of the structure-activity relationship for antituberculosis drugs, the derivatives of alfa-, beta-, gama -pyridinecarboxylic acids by quantum chemistry methods.

Object - derivatives of alfa-, beta-,gamma-pyridinecarboxylic acids; aim - finding out the general regularities of structure - antituberculosis activity relationship of alfa-, beta-, gamma-pyridinecarboxylic acids derivatives from the electronic-configuration structure of their molecules, also defining the main trends of the purposeful synthesis on new compounds with antituberculosis effect; methods - semi-empirical quantum chemical methods, QSAR-analysis, docking, organic synthesis, spectral analysis methods (PMR-spectroscopia), elemental analysis, high-performance liquid chromatography, pharmacological screening; novelty - general methodology and scheme of structure - antituberculosis activity of alfa-, beta-, gamma-pyridinecarboxylic acids derivatives relationship from the electronic-configuration structure of their molecules analysis have been worked out, docking studies have been carried out, peculiarities of structure - activity relationships for the purposeful synthesis on new compounds with antituberculosis effect were determined; the outcomes - the purposeful synthesis of new antituberculosis compounds - alfa-, beta-, gamma-pyridinecarboxylic acids derivatives with the highest predicted activity was carried out as a result of virtual screening; lipophilicity, anti-tuberculosis activity and acute toxicity of the synthesized compounds were identified. The most active and low toxicity compounds were selected for advanced pharmacological studies; there are introduced into scientific process of National Pharmaceutical University, Zaporizhia State Medical University, National University "Lviv Politechnic", Danylo Halytsky Lviv National Medical University; area - pharmacy.