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

Kandil, Sahar ORCID:, Biondaro, Sonia, Vlachakis, Dimitrios ORCID:, Cummins, Anna-Claire, Coluccia, Antonio, Berry, Colin ORCID:, Leyssen, Pieter, Neyts, Johan and Brancale, Andrea ORCID: 2009. Discovery of a novel HCV helicase inhibitor by a de novo drug design approach. Bioorganic & Medicinal Chemistry Letters 19 (11) , pp. 2935-2937. 10.1016/j.bmcl.2009.04.074

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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.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Biosciences
Subjects: R Medicine > RS Pharmacy and materia medica
Uncontrolled Keywords: HCV; Helicase inhibitor; De novo; Molecular modelling
Publisher: Pergamon
ISSN: 0960-894X
Last Modified: 17 Oct 2022 10:38

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