QSAR and Docking Studies on 1,1-Dioxo-2H-benzothiadiazines Acting as HCV NS5B Polymerase Inhibitors
DOI:
https://doi.org/10.12970/2308-8044.2015.03.02.2Keywords:
Benzothiadiazines, NS5B polymerase inhibitors, Quantitative structure-activity relationship study.Abstract
Quantitative structure-activity relationship (QSAR) and molecular modeling studies have been made on a large series of 1,1-dioxo-2H-benzothiadiazines acting as HCV NS5B polymerase inhibitors. A multiple linear regression analysis has pointed out that the polymerase inhibition activity of compounds would be largely controlled by their polarizability, van der Waals volume, and the presence of sulfur and nitrogen atoms in them. The docking study indicated that increasing the number of H-bond donors and acceptors in the molecules as well as putting some hydrophobic groups at proper sites in them would be highly advantageous for their activity.
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