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QSAR and molecular docking studies on 4-quinoline carboxylic acid derivatives as inhibition of vesicular stomatitis virus replication
Tawassl Tajelsir Hassan Hajalsiddig (1,*) , Ahmed Elsadig Mohammed Saeed (2)
(1) Department of Chemistry, Collage of Science, Sudan University of Science and Technology, Khartoum, 407, Sudan
(2) Department of Chemistry, Collage of Science, Sudan University of Science and Technology, Khartoum, 407, Sudan
(*) Corresponding Author
Received: 04 Oct 2018 | Revised: 10 Nov 2018 | Accepted: 12 Nov 2018 | Published: 31 Mar 2019 | Issue Date: March 2019
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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DOI Link: https://doi.org/10.5155/eurjchem.10.1.45-51.1795
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European Journal of Chemistry 2019, 10(1), 45-51 | doi: https://doi.org/10.5155/eurjchem.10.1.45-51.1795 | Get rights and content
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