Molecules, Vol. 27, Pages 6511: QSPR Modeling and Experimental Determination of the Antioxidant Activity of Some Polycyclic Compounds in the Radical-Chain Oxidation Reaction of Organic Substrates

Molecules, Vol. 27, Pages 6511: QSPR Modeling and Experimental Determination of the Antioxidant Activity of Some Polycyclic Compounds in the Radical-Chain Oxidation Reaction of Organic Substrates Molecules doi: 10.3390/molecules27196511 Authors: Veronika Khairullina Yuliya Martynova Irina Safarova Gulnaz Sharipova Anatoly Gerchikov Regina Limantseva Rimma Savchenko The present work addresses the quantitative structure–antioxidant activity relationship in a series of 148 sulfur-containing alkylphenols, natural phenols, chromane, betulonic and betulinic acids, and 20-hydroxyecdysone using GUSAR2019 software. Statistically significant valid models were constructed to predict the parameter logk7, where k7 is the rate constant for the oxidation chain termination by the antioxidant molecule. These results can be used to search for new potentially effective antioxidants in virtual libraries and databases and adequately predict logk7 for test samples. A combination of MNA- and QNA-descriptors with three whole molecule descriptors (topological length, topological volume, and lipophilicity) was used to develop six statistically significant valid consensus QSPR models, which have a satisfactory accuracy in predicting logk7 for training and test set structures: R2TR > 0.6; Q2TR > 0.5; R2TS > 0.5. Our theoretical prediction of logk7 for antioxidants AO1 and AO2, based on consensus models agrees well with the experimental v...
Source: Molecules - Category: Chemistry Authors: Tags: Article Source Type: research