title: Conformational analyses of thiirane-based gelatinase inhibitors.
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.
authors: Department of Chemistry and Biochemistry, Walther Cancer Research Center, University of Notre Dame, Notre Dame, IN 46556, USA.
authors: Mijoon
authors: M
authors: Lee
authors: Dusan
authors: D
authors: Hesek
authors: Qicun
authors: Q
authors: Shi
authors: Bruce C
authors: BC
authors: Noll
authors: Jed F
authors: JF
authors: Fisher
authors: Mayland
authors: M
authors: Chang
authors: Shahriar
authors: S
authors: Mobashery
mesh_terms: 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
chemical_list: D004791:Enzyme Inhibitors; D006573:Heterocyclic Compounds, 1-Ring; C429533:SB 3CT compound; D013440:Sulfides; D013450:Sulfones; C013523:ethylene sulfide; D018093:Gelatinases