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.

Discovery of a novel HCV helicase inhibitor by a de novo drug design approach / Kandil, S; Biondaro, S; Vlachakis, D; Cummins, Ac; Coluccia, Antonio; Berry, C; Leyssen, P; Neyts, J; Brancale, A.. - In: BIOORGANIC & MEDICINAL CHEMISTRY LETTERS. - ISSN 0960-894X. - ELETTRONICO. - 19:(2009), pp. 2935-2937. [10.1016/j.bmcl.2009.04.074]

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

COLUCCIA, Antonio;
2009

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.
2009
HCV; Helicase inhibitor; De novo; Molecular modelling
01 Pubblicazione su rivista::01a Articolo in rivista
Discovery of a novel HCV helicase inhibitor by a de novo drug design approach / Kandil, S; Biondaro, S; Vlachakis, D; Cummins, Ac; Coluccia, Antonio; Berry, C; Leyssen, P; Neyts, J; Brancale, A.. - In: BIOORGANIC & MEDICINAL CHEMISTRY LETTERS. - ISSN 0960-894X. - ELETTRONICO. - 19:(2009), pp. 2935-2937. [10.1016/j.bmcl.2009.04.074]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/349422
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