Issue 30, 2012

Tuning and predicting biological affinity: arylnitriles as cysteine protease inhibitors§

Abstract

A series of aryl nitrile-based ligands were prepared to investigate the effect of their electrophilicity on the affinity against the cysteine proteases rhodesain and human cathepsin L. Density functional theory calculations provided relative reactivities of the nitriles, enabling prediction of their biological affinity and cytotoxicity and a clear structure–activity relationship.

Graphical abstract: Tuning and predicting biological affinity: aryl nitriles as cysteine protease inhibitors

Supplementary files

Article information

Article type
Communication
Submitted
05 Հնվ 2012
Accepted
23 Հնվ 2012
First published
16 Փտվ 2012

Org. Biomol. Chem., 2012,10, 5764-5768

Tuning and predicting biological affinity: aryl nitriles as cysteine protease inhibitors

V. Ehmke, J. E. Q. Quinsaat, P. Rivera-Fuentes, C. Heindl, C. Freymond, M. Rottmann, R. Brun, T. Schirmeister and F. Diederich, Org. Biomol. Chem., 2012, 10, 5764 DOI: 10.1039/C2OB00034B

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