Aspartic Protease Inhibitors Designed from Computer-Generated Templates Bind As Predicted

Novel tripeptide-derived peptidomimetics 1, 7ab, and 8ab, inspired by templates generated by the structure-generating program GrowMol, were synthesized, shown to inhibit Rhizopus chinensis pepsin, and found by X-ray crystallography to bind to the enzyme in the GrowMol-predicted mode. Repetitive eval...

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Veröffentlicht in:	Organic letters 2001-07, Vol.3 (15), p.2309-2312
Hauptverfasser:	Ripka, Amy S, Satyshur, Kenneth A, Bohacek, Regine S, Rich, Daniel H
Format:	Artikel
Sprache:	eng
Schlagworte:	Aspartic Acid Endopeptidases - antagonists & inhibitors Aspartic Acid Endopeptidases - chemistry Aspartic Acid Endopeptidases - metabolism Computer Simulation Crystallography, X-Ray Drug Design Molecular Mimicry Peptides - chemical synthesis Peptides - chemistry Peptides - metabolism Predictive Value of Tests Protease Inhibitors - chemical synthesis Protease Inhibitors - chemistry Protease Inhibitors - metabolism Protein Conformation Structure-Activity Relationship
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Beschreibung
Zusammenfassung:	Novel tripeptide-derived peptidomimetics 1, 7ab, and 8ab, inspired by templates generated by the structure-generating program GrowMol, were synthesized, shown to inhibit Rhizopus chinensis pepsin, and found by X-ray crystallography to bind to the enzyme in the GrowMol-predicted mode. Repetitive evaluation of the computer-generated templates for synthetic feasibility and optimal enzyme interactions led to the designed compounds.
ISSN:	1523-7060 1523-7052
DOI:	10.1021/ol016090+