Abstract
The ability of the macrocyclic HCV protease inhibitor BILN 2061 to bind different classes of cations has been studied by (15)N, (13)C, and (1)H NMR. (15)N NMR experiments were performed at natural abundance or with isotopically labeled materials. Three classes of cations: alkali metals, alkaline earth metals, and transition metals, were examined, using two members of each class. The behavior of each cation class was found to be different, and provided insight into how metal ions interact with the molecular scaffold. These specific interactions were uncovered by examining coordination shifts, NOE correlations, and line broadening across all three nuclei.
Copyright © 2012 Elsevier B.V. All rights reserved.
MeSH terms
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Antiviral Agents / chemistry*
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Antiviral Agents / pharmacology
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Binding Sites
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Carbamates / chemistry*
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Carbamates / pharmacology
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Cations
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Macrocyclic Compounds / chemistry*
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Macrocyclic Compounds / pharmacology
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Magnetic Resonance Spectroscopy*
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Metals, Alkali / chemistry*
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Metals, Alkaline Earth / chemistry*
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Molecular Structure
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Protease Inhibitors / chemistry*
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Protease Inhibitors / pharmacology
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Quinolines / chemistry*
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Quinolines / pharmacology
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Thiazoles / chemistry*
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Thiazoles / pharmacology
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Transition Elements / chemistry*
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Viral Nonstructural Proteins / antagonists & inhibitors*
Substances
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Antiviral Agents
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BILN 2061
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Carbamates
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Cations
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Macrocyclic Compounds
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Metals, Alkali
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Metals, Alkaline Earth
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NS3 protein, hepatitis C virus
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Protease Inhibitors
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Quinolines
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Thiazoles
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Transition Elements
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Viral Nonstructural Proteins