Volume : III, Issue : V, May - 2013

Docking Studies on Novel HCVNS5b Inhibitors

Ahmed M El Nahas, Yasmine S. Moemen, Serry, A. El Beily

Abstract :

This study elucidates the binding mode of non nucleoside and nucleoside analogue inhibitors to the crystal structure of HCV NS5b, 2HAI, by means of molecular docking. Receptor based approaches were applied to novel ten HCV NS5b inhibitors. Docking protocol with both Restricted Electrostatic Potential (RESP) charge and Gasteiger charges were performed. The docking study confirmed that non–polar hydrophobic (Leu419), polar hydrophilic (Ser 476) and positively charged polar (Arg501) residues are important interaction sites in Thumb domain of the polymerase. These novel compounds show high activity toward allosteric sites and active site, when applying RESP charges for non nucleoside inhibitors and bad influence for nucleoside analogue inhibitors. Summary The deprotonated form after applying RESP charges were improved the docking results for compounds 1–5, while worsened for inhibitors 6–10. Compounds 4, 5, 9 are considered as the most active compounds for Thumb pocket–II.

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Article: Download PDF   DOI : 10.36106/ijar  

Cite This Article:

Ahmed M El-Nahas, Yasmine S. Moemen, Serry, A. El-Beily Docking Studies on Novel HCVNS5b Inhibitors Indian Journal of Applied Research, Vol.III, Issue.V May 2013


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