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Organometallic compounds based on selenochromene are known as potential drugs. Currently in the creation of new drugs in pharmacology their role as antioxidants is given great importance, since this characteristic is important for inhibiting the possible radical chain oxidation processes of cell membrane lipids, which is the cause of much pathology. In this regard an important task of researchers is to study the mechanism and quantitative characteristics of the effectiveness of their antioxidative action. In this work, based on the previously studied kinetics of the antioxidant action of the additives 2-(4-biphenyl)-5,6-dihydro-4H-benzo-[h]-selenochromene (S1) and 2-(4-chlorophenyl)-4-phenyl-5,6-dihydro-4H-benzo-[h]-selenochromene (S2) in a model reaction of radical-chain oxidation of 1,4-dioxane (Khairullina et al. in Kinet Catal 54:14–17, 2013), by means of mathematical modeling a kinetic model of the process was constructed, with the help of which the analysis of the reaction mechanism was carried out, a complete kinetic picture of the process was obtained and stage rate constants.

A quantitative structure–activity relationship analysis of the 2-methylquinazolin-4-one and quinazolin-4-imine derivatives, well-known antifolate thymidylate synthase (TYMS) inhibitors, has been performed in the range IC50 = 0.4÷380000.0 nmoL/L using the GUSAR 2013 program. Based on the MNA and QNA descriptors using the self-consistent regression, 6 statistically significant consensus models for predicting the IC50 numerical values have been constructed. These models demonstrate high and moderate prognostic accuracies for the training and external validation test sets, respectively. The molecular fragments of TYMS inhibitors regulating their antitumor activity are identified. The obtained data open opportunities for developing novel promising inhibitors of TYMS.