A quantitative analysis of the structure-antioxidant activity relationship was performed for 128 derivatives of phenols, amines, uracil, benzopyrane, and benzofuran using the GUSAR 2013 program. Nine statistically signifi cant QSAR consensus models characterized by a high accuracy of prediction of the chain termination rate constant of oxidation on the antioxidant molecules were constructed. The results of the structural analysis performed in the GUSAR 2013 program are in good agreement with the literature data.
This article addresses mathematical modeling of the reaction of inhibited organic compounds oxidation. It was proposed to solve the inverse problems of chemical kinetics by using the index method of constrained global minimization of the deviation between the calculated and experimental data. This approach allows us to use more complete information about the chemical process which, in its turn, reduces the range of possible solutions, narrows down the domain of uncertainty, and improves the quality of mathematical model of chemical reactions. The index method was applied to solving inverse kinetic problem for the reaction of n-decane oxidation in the presence of a p-oxydiphenylamine/n-decyl alcohol inhibitory composition. C
A mathematical model for prediction of antioxidant activity (AOA) with a recognition level of ~90% was developed using the SARD 21 computer system. Based on this model, structural modification of ionol and 5 hydroxy 6 methyluracil was carried out. A set including 32 potential antioxidants was generated. The interval levels of toxicity were theoretically predicted and the effect of structural fragments on the toxic properties of the most efficient potential antioxidants was analyzed. Structural attributes characteristic of highly efficient, low toxicity antioxidants were revealed for the first time. Based on complex analyses of the AOA and toxicity, thirteen structures of potentially efficient low toxicity antioxidants were proposed.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.