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

Sahar Kandil, Sonia Biondaro, Dimitrios Vlachakis, Anna-Claire Cummins, Antonio Coluccia, Colin Berry, Pieter Leyssen, Johan Neyts, Andrea Brancale

Index: Bioorg. Med. Chem. Lett. 19(11) , 2935-7, (2009)

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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.