Tuning and predicting biological affinity: aryl nitriles as cysteine protease inhibitors.
نویسندگان
چکیده
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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ورودعنوان ژورنال:
- Organic & biomolecular chemistry
دوره 10 30 شماره
صفحات -
تاریخ انتشار 2012