Muratov E. Quantitative Evaluation of Structural Factors Influence on the Properties of Nitrogen-, Oxygen- and Sulfur-containing Macroheterocycles

Subject of inquiry: phenomenon of development by the macrocyclic molecules antiviral and antimicrobial activity, catalytic and adsorption power. Aim of investigation: development of the structure-activity relationship analysis for the row of macroheterocycles (pyridinophanes, crown ethers), their analogues and relative compounds, participating in different interphase processes (biological activity, interphase catalysis, adsorption) using the hierarchic system of QSAR/QSPR models on the basis of simplex representation of molecular structure. Methods of investigation and instruments: computer-based modeling. Theoretical results and novelty: a new system of molecular structure descriptors forming based on the simplex representation of molecular structure has been offered. For the generation of "integral" structural parameters the methods of harmonic analysis has been used for the first time. The structural fragments of molecules, most affecting the studied properties, have been exposed. It was shown, thatthe usage of program complex "TheorChem Software" allows solving different QSAR/QSPR tasks. Practical results and novelty: The obtained in the given work results are determine the ways of purposeful creation of new macroheterocyclic compounds - catalysts of reaction of benzyl alcohol interphase oxidation by potassium chlorochromate, and also perspective antiviral and antimicrobial preparations. Subsequent experimental researches fully verify the results of prognosis. Subject and degree of introduction: application of present work results in education practice in universities of Ukraine. Efficiency of introduction caused due to the more perfect methods of searching structure-property relationship. Field of application: chemistry and medicine.