Conformational analyses of thiirane-based gelatinase inhibitors.
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.
Lee
Mijoon
M
Department of Chemistry and Biochemistry, Walther Cancer Research Center, University of Notre Dame, Notre Dame, IN 46556, USA.
Hesek
Dusan
D
Shi
Qicun
Q
Noll
Bruce C
BC
Fisher
Jed F
JF
Chang
Mayland
M
Mobashery
Shahriar
S
D003198:Computer Simulation; D018360:Crystallography, X-Ray; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D018093:Gelatinases / Q000037:antagonists & inhibitors* / Q000737:chemistry; D006573:Heterocyclic Compounds, 1-Ring / Q000737:chemistry / Q000494:pharmacology; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013440:Sulfides / Q000737:chemistry* / Q000494:pharmacology; D013450:Sulfones / Q000737:chemistry / Q000494:pharmacology
D004791:Enzyme Inhibitors; D006573:Heterocyclic Compounds, 1-Ring; C429533:SB 3CT compound; D013440:Sulfides; D013450:Sulfones; C013523:ethylene sulfide; D018093:Gelatinases