Abstract
SB-3CT is a thiirane-containing inhibitor of the gelatinase class of matrix metalloprotease enzymes. In support of the mechanistic study of this inhibition, the conformational analyses of SB-3CT (and of two methyl-substituted derivatives) were undertaken using X-ray crystallography and molecular dynamics simulation.
Publication types
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Research Support, N.I.H., Extramural
MeSH terms
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Computer Simulation
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Crystallography, X-Ray
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Enzyme Inhibitors / chemistry*
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Enzyme Inhibitors / pharmacology
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Gelatinases / antagonists & inhibitors*
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Gelatinases / chemistry
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Heterocyclic Compounds, 1-Ring / chemistry
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Heterocyclic Compounds, 1-Ring / pharmacology
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Models, Molecular
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Molecular Conformation
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Quantum Theory
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Sulfides / chemistry*
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Sulfides / pharmacology
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Sulfones / chemistry
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Sulfones / pharmacology
Substances
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Enzyme Inhibitors
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Heterocyclic Compounds, 1-Ring
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SB 3CT compound
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Sulfides
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Sulfones
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ethylene sulfide
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Gelatinases