(searched for: (10.5155/eurjchem.10.1.45-51.1795))
European Journal of Chemistry, Volume 10, pp 45-51; doi:10.5155/eurjchem.10.1.45-51.1795
The current study describes the development of in silico models based on quantitative structure-activity relationship (QSAR) analysis has been performed on 4-quinoline carboxylic acid derivatives as inhibition capacity of vesicular stomatitis virus replication in Madin Darby canine kidney epithelial cells. A highly descriptive and predictive QSAR model was obtained through the calculation of alignment-independent descriptors using MOE 2009.10 software. For a training set of 20 compounds, the partial least squares analyses result in a model which displays a squared correlation coefficient (r2) of 0.913. Validation of this model was performed using leave-one-out (q2) of 0.842. This model gives (r2pre) of 0.889 for a test set of five compounds. Docking studies were performed for 25 compounds to investigate the mode of interaction between 4-quinoline carboxylic acid derivatives and the active site of the human dihydroorotate dehydrogenase.