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

Kandil, Sahar ORCID: https://orcid.org/0000-0003-1806-9623, Biondaro, Sonia, Vlachakis, Dimitrios ORCID: https://orcid.org/0000-0003-1823-6102, Cummins, Anna-Claire, Coluccia, Antonio, Berry, Colin ORCID: https://orcid.org/0000-0002-9943-548X, Leyssen, Pieter, Neyts, Johan and Brancale, Andrea ORCID: https://orcid.org/0000-0002-9728-3419 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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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.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Biosciences Pharmacy
Subjects:	R Medicine > RS Pharmacy and materia medica
Uncontrolled Keywords:	HCV; Helicase inhibitor; De novo; Molecular modelling
Publisher:	Pergamon
ISSN:	0960-894X
Last Modified:	05 Jan 2024 06:00
URI:	https://orca.cardiff.ac.uk/id/eprint/8841

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