Aspartic protease inhibitors designed from computer-generated templates bind as predicted.

A S Ripka; K A Satyshur; R S Bohacek; D H Rich

doi:10.1021/ol016090+

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Aspartic protease inhibitors designed from computer-generated templates bind as predicted.

A S Ripka·K A Satyshur·R S Bohacek·D H Rich

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Abstract

[reaction: see text] 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.

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Aspartic Acid Endopeptidases Computer Simulation Crystallography, X-Ray Drug Design Molecular Mimicry Peptides Predictive Value of Tests Protease Inhibitors Protein Conformation Structure-Activity Relationship Journal Article Research Support, U.S. Gov't, P.H.S.

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A S Ripka, K A Satyshur, R S Bohacek, D H Rich. 2001-07-26. Aspartic protease inhibitors designed from computer-generated templates bind as predicted.. https://doi.org/10.1021/ol016090%2B

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