QSAR Modeling of COX -2 Inhibitory Activity of Some Dihydropyridine and Hydroquinoline Derivatives Using Multiple Linear Regression (MLR) Method
| Author | Somaye Akbari | en |
| Author | Tannaz Zebardast | en |
| Author | Afshin Zarghi | en |
| Author | Zahra Hajimahdi | en |
| Issued Date | 2017-04-30 | en |
| Abstract | COX-2 inhibitory activities of some 1,4-dihydropyridine and 5-oxo-1,4,5,6,7,8-hexahydroquinoline derivatives were modeled by quantitative structure–activity relationship (QSAR) using stepwise-multiple linear regression (SW-MLR) method. The built model was robust and predictive with correlation coefficient (R2) of 0.972 and 0.531 for training and test groups, respectively. The quality of the model was evaluated by leave-one-out (LOO) cross validation (LOO correlation coefficient (Q2) of 0.943) and Y-randomization. We also employed a leverage approach for the defining of applicability domain of model. Based on QSAR models results, COX-2 inhibitory activity of selected data set had correlation with BEHm6 (highest eigenvalue n. 6 of Burden matrix/weighted by atomic masses), Mor03u (signal 03/unweighted) and IVDE (Mean information content on the vertex degree equality) descriptors which derived from their structures. | en |
| DOI | https://doi.org/10.22037/ijpr.2017.2107 | en |
| Keyword | COX-2 inhibitors | en |
| Keyword | 1 | en |
| Keyword | 4-Dihydropyridines | en |
| Keyword | 5-Oxo-1 | en |
| Keyword | 4 | en |
| Keyword | 5 | en |
| Keyword | 6 | en |
| Keyword | 7 | en |
| Keyword | 8 hexahydroquinolines | en |
| Keyword | Multiple linear regression | en |
| Keyword | QSAR | en |
| Publisher | Brieflands | en |
| Title | QSAR Modeling of COX -2 Inhibitory Activity of Some Dihydropyridine and Hydroquinoline Derivatives Using Multiple Linear Regression (MLR) Method | en |
| Type | Original Article | en |
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