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QSAR Assessing the Efficiency of Antioxidants in the Termination of Radical-Chain Oxidation Processes of Organic Compounds
| Content Provider | MDPI |
|---|---|
| Author | Khairullina, Veronika Safarova, Irina Sharipova, Gulnaz Martynova, Yuliya Gerchikov, Anatoly |
| Copyright Year | 2021 |
| Description | Using the GUSAR 2013 program, the quantitative structure–antioxidant activity relationship has been studied for 74 phenols, aminophenols, aromatic amines and uracils having $lgk_{7}$ = 0.01–6.65 (where $k_{7}$ is the rate constant for the reaction of antioxidants with peroxyl radicals generated upon oxidation). Based on the atomic descriptors (Quantitative Neighborhood of Atoms (QNA) and Multilevel Neighborhoods of Atoms (MNA)) and molecular (topological length, topological volume and lipophilicity) descriptors, we have developed 9 statistically significant QSAR consensus models that demonstrate high accuracy in predicting the $lgk_{7}$ values for the compounds of training sets and appropriately predict $lgk_{7}$ for the test samples. Moderate predictive power of these models is demonstrated using metrics of two categories: (1) based on the determination coefficients $R^{2}$ (R^{2}$_{TSi}$, R^{2}$_{0}$, Q^{2}$(_{F1}$), Q^{2}$(_{F2}$), |
| Starting Page | 421 |
| e-ISSN | 14203049 |
| DOI | 10.3390/molecules26020421 |
| Journal | Molecules |
| Issue Number | 2 |
| Volume Number | 26 |
| Language | English |
| Publisher | MDPI |
| Publisher Date | 2021-01-14 |
| Access Restriction | Open |
| Subject Keyword | Molecules Antioxidant Activity Antioxidants Qsar Models Gusar 2013 Program Qna Descriptors Mna Descriptors |
| Content Type | Text |
| Resource Type | Article |
