ChemBioChem · 2005 · 282 citations · 10 references
PharmacyMedicinal ChemistryPharmacologyDrug DesignDrug DiscoveryStructural BiologyEnzyme InhibitionLigand BindingMolecular DockingPeptidomimetic DesignProtein StructureProtein-ligand DockingActive Site AnalysisBinding Mode AnalysisBinding Mode OptimizationBinding Mode PredictionMolecular Docking Of InhibitorsRapid Design SynthesisStructure-based Peptidomimetics
Substitute for another bond. Docking simulations of two potent inhibitors that bear the 1,2,3-triazole moiety produced two conformations of approximately equal energy. Further analysis of the protease by X-ray crystallography solved the ambiguity of the binding mode and revealed that the triazole ring is an effective amide surrogate and retains all the hydrogen bonds in the active site (see figure).
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Christian W. Tornøe, Caspar Christensen, Morten Meldal · The Journal of Organic Chemistry · 2002 · 8.5K citations