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Bioorg Med Chem Lett. 2009 Jun 1;19(11):2935-7. doi: 10.1016/j.bmcl.2009.04.074. Epub 2009 Apr 22.

Discovery of a novel HCV helicase inhibitor by a de novo drug design approach.

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1
The Welsh School of Pharmacy, Cardiff University, Cardiff, United Kingdom.

Abstract

Herein we report a successful application of a computer-aided design approach to identify a novel HCV helicase inhibitor. A de novo drug design methodology was used to generate an initial set of structures that could potentially bind to a putative binding site. Further structure refinement was carried out through docking a series of focused virtual libraries. The most promising compound was synthesised and it exhibited a submicromolar inhibition of the HCV helicase.

PMID:
19414257
DOI:
10.1016/j.bmcl.2009.04.074
[Indexed for MEDLINE]
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