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

Ehmke, V. and Quinsaat, J. E. and Rivera-Fuentes, P. and Heindl, C. and Freymond, C. and Rottmann, M. and Brun, R. and Schirmeister, T. and Diederich, F.. (2012) Tuning and predicting biological affinity : aryl nitriles as cysteine protease inhibitors. Organic & biomolecular chemistry, Vol. 10, H. 30. pp. 5764-5768.

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Official URL: http://edoc.unibas.ch/dok/A6094439

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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
Faculties and Departments:09 Associated Institutions > Swiss Tropical and Public Health Institute (Swiss TPH) > Department of Medical Parasitology and Infection Biology > Parasite Chemotherapy (Mäser)
UniBasel Contributors:Brun, Reto and Rottmann, Matthias
Item Type:Article, refereed
Article Subtype:Research Article
Bibsysno:Link to catalogue
Publisher:Royal Society of Chemistry
ISSN:1477-0520
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:19 Jul 2013 07:43
Deposited On:19 Jul 2013 07:39

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