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

Research paper by Sahar S Kandil, Sonia S Biondaro, Dimitrios D Vlachakis, Anna-Claire AC Cummins, Antonio A Coluccia, Colin C Berry, Pieter P Leyssen, Johan J Neyts, Andrea A Brancale

Indexed on: 06 May '09Published on: 06 May '09Published in: Bioorganic & Medicinal Chemistry Letters



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.