Tuning and predicting biological affinity: aryl nitriles as cysteine protease inhibitors.
Org Biomol Chem
; 10(30): 5764-8, 2012 Aug 14.
Article
en En
| MEDLINE
| ID: mdl-22336919
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.
Texto completo:
1
Banco de datos:
MEDLINE
Asunto principal:
Cisteína Endopeptidasas
/
Diseño de Fármacos
/
Inhibidores de Cisteína Proteinasa
/
Catepsina L
/
Nitrilos
Tipo de estudio:
Prognostic_studies
/
Risk_factors_studies
Límite:
Humans
Idioma:
En
Año:
2012
Tipo del documento:
Article