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oai:ojs.www.eurjchem.com:article/1795 2019-03-31T03:39:13Z eurjchem:ART driver

QSAR and molecular docking studies on 4-quinoline carboxylic acid derivatives as inhibition of vesicular stomatitis virus replication Hajalsiddig, Tawassl Tajelsir Hassan Saeed, Ahmed Elsadig Mohammed PLS QSAR Docking study 4-Quinoline carboxylic acid Vesicular stomatitis virus Dihydroorotate dehydrogenase 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. Atlanta Publishing House LLC 2019-03-31 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf https://www.eurjchem.com/index.php/eurjchem/article/view/1795 10.5155/eurjchem.10.1.45-51.1795 European Journal of Chemistry; Vol. 10 No. 1 (2019): March 2019; 45-51 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/1795/pdf_1795 Copyright (c) 2019 Authors