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

[摘要]：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. (C) 2009 Elsevier Ltd. All rights reserved.

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