Devinyak O. Directed synthesis and "structure-anticancer activity" correlation study of 4-thiazolidiones derivatives

Object - 4-thiazolidones as potential anticancer agents; the purpose – development and analysis of mathematical models of "4-thiazolidinones structure – antitumor activity" correlations, identification of possible mechanisms og this activity and directed synthesis of potential anticancer agents; methods – cluster analysis, correlation analysis, principal components analysis, neural networks modeling, resampling, bootstrap and other Monte-Carlo methods, stepwise regression, Random Forest algorithm, Gaussian processes, multivariate adaptive regression splines, conformational analysis, organic synthesis; novelty – original approach for rational design of heterocyclic anticancer agents that is based on data mining methods with the aim of reveal and description of biological activity mechanisms is proposed; the new model for the relationships between pyrazolin-substituted 4-thiazolidinones structure and their capability to inhibit growth of non-small cell lung cancer cells is created and studied; the new non-linear models of 4-thiazolidinones antitumor activity are developed and evaluated; based on the results of in silico studies the recomendations for rational design of potential anticancer agents are proposed and directed synthesis of 14 novel 4-thiazolidinone derivatives showing substantial anticancer activity is carried out; introduced into scientific and educational process of National University "Lviv Politechnic", National Pharmaceutical University, Zaporizhzhya State Medical University and Uzhgorod National University; area - pharmacy.