A generally applicable method for assessing the electrophilicity and reactivity of diverse nitrile-containing compounds

A simple theoretical calculation (reactivity of nitriles with methanethiol) was used to predict the electrophilicity of diverse nitrile warheads. These calculated electrophilicities were found to correlate with the extent of thiazoline adduct formed upon incubation of the nitriles with cysteine. Nit...

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Veröffentlicht in:	Bioorganic & medicinal chemistry letters 2007-02, Vol.17 (4), p.998-1002
Hauptverfasser:	Oballa, Renata M., Truchon, Jean-François, Bayly, Christopher I., Chauret, Nathalie, Day, Stephen, Crane, Sheldon, Berthelette, Carl
Format:	Artikel
Sprache:	eng
Schlagworte:	Aminoacetonitrile Biological and medical sciences Bones, joints and connective tissue. Antiinflammatory agents Calculated electrophilicity Cathepsin K Cathepsins - antagonists & inhibitors Computational Biology Cyanamide Cysteine - chemistry Cysteine adduct Cysteine Proteinase Inhibitors - chemical synthesis Cysteine Proteinase Inhibitors - pharmacology Electrochemistry Humans In Vitro Techniques Indicators and Reagents Irreversible covalent binding Medical sciences Microsomes, Liver - drug effects Microsomes, Liver - enzymology NADP - chemistry Nitrile Nitrile warhead Nitriles - chemistry Osteoporosis Oxidation-Reduction Pharmacology. Drug treatments
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