Tuning and predicting biological affinity: aryl nitriles as cysteine protease inhibitors |
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Authors: | Ehmke Veronika Quinsaat Jose Enrico Q Rivera-Fuentes Pablo Heindl Cornelia Freymond Céline Rottmann Matthias Brun Reto Schirmeister Tanja Diederich François |
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Institution: | Laboratorium für Organische Chemie, ETH Zürich, H?nggerberg, HCI, Wolfgang-Pauli-Strasse 10, 8093 Zurich, Switzerland. |
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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. |
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