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.
Publication types
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Research Support, Non-U.S. Gov't
MeSH terms
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Antiviral Agents / chemical synthesis
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Antiviral Agents / chemistry*
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Antiviral Agents / pharmacology
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Binding Sites
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Computer Simulation
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Drug Design
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Enzyme Inhibitors / chemical synthesis
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Enzyme Inhibitors / chemistry*
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Enzyme Inhibitors / pharmacology
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Hepacivirus / enzymology*
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RNA Helicases / antagonists & inhibitors*
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RNA Helicases / metabolism
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Structure-Activity Relationship
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Viral Nonstructural Proteins / antagonists & inhibitors*
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Viral Nonstructural Proteins / metabolism
Substances
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Antiviral Agents
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Enzyme Inhibitors
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NS3 protein, hepatitis C virus
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Viral Nonstructural Proteins
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RNA Helicases