Title: Discovery of a novel HCV helicase inhibitor by a de novo drug design approach
Authors: Kandil, Sahar ×
Biondaro, Sonia
Vlachakis, Dimitrios
Cummins, Anna-Claire
Coluccia, Antonio
Berry, Colin
Leyssen, Pieter
Neyts, Johan
Brancale, Andrea #
Issue Date: Jun-2009
Publisher: Pergamon Press
Series Title: Bioorganic & Medicinal Chemistry Letters vol:19 issue:11 pages:2935-2937
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.
ISSN: 0960-894X
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Laboratory of Virology and Chemotherapy (Rega Institute)
× corresponding author
# (joint) last author

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