Akbari, S., Zebardast, T., Zarghi, A., Hajimahdi, Z. (2017). QSAR Modeling of COX-2 Inhibitory Activity of Some Dihydropyridine and Hydroquinoline Derivatives Using Multiple Linear Regression (MLR) Method. Iranian Journal of Pharmaceutical Research, 16(2), 525-532.
Somaye Akbari; Tannaz Zebardast; Afshin Zarghi; Zahra Hajimahdi. "QSAR Modeling of COX-2 Inhibitory Activity of Some Dihydropyridine and Hydroquinoline Derivatives Using Multiple Linear Regression (MLR) Method". Iranian Journal of Pharmaceutical Research, 16, 2, 2017, 525-532.
Akbari, S., Zebardast, T., Zarghi, A., Hajimahdi, Z. (2017). 'QSAR Modeling of COX-2 Inhibitory Activity of Some Dihydropyridine and Hydroquinoline Derivatives Using Multiple Linear Regression (MLR) Method', Iranian Journal of Pharmaceutical Research, 16(2), pp. 525-532.
Akbari, S., Zebardast, T., Zarghi, A., Hajimahdi, Z. QSAR Modeling of COX-2 Inhibitory Activity of Some Dihydropyridine and Hydroquinoline Derivatives Using Multiple Linear Regression (MLR) Method. Iranian Journal of Pharmaceutical Research, 2017; 16(2): 525-532.
QSAR Modeling of COX-2 Inhibitory Activity of Some Dihydropyridine and Hydroquinoline Derivatives Using Multiple Linear Regression (MLR) Method
1Department of Pharmaceutical Chemistry, Faculty of Pharmaceutical Chemistry, Pharmaceutical Sciences Branch, Tehran-Iran (IAUPS).
2Shahid Beheshti University of Medical Sciences
3Department of Medicinal Chemistry, School of Pharmacy, Shahid Beheshti University of Medical Sciences, Tehran, Iran
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.
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