European Journal of Chemistry

QSAR and molecular docking studies on 4-quinoline carboxylic acid derivatives as inhibition of vesicular stomatitis virus replication

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Tawassl Tajelsir Hassan Hajalsiddig
Ahmed Elsadig Mohammed Saeed

Abstract

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.


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Hajalsiddig, T. T. H.; Saeed, A. E. M. QSAR and Molecular Docking Studies on 4-Quinoline Carboxylic Acid Derivatives As Inhibition of Vesicular Stomatitis Virus Replication. Eur. J. Chem. 2019, 10, 45-51.

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