In silico fragment-based discovery of DPP-IV S1 pocket binders.
Bioorg Med Chem Lett
; 16(5): 1405-9, 2006 Mar 01.
Article
em En
| MEDLINE
| ID: mdl-16321524
ABSTRACT
Dipeptidyl peptidase IV is a clinically validated target for type-2 diabetes and belongs to a family of peptidases with a quite unique post-proline cleavage specificity. Known inhibitors contain a limited number of molecular anchors occupying the small prototypical S1 pocket. A virtual screening approach for such S1-binding fragments was carried out using FlexX docking to evaluate its potential to confirm known and find novel compounds. Several low molecular weight inhibitors exhibiting activities in the micromolar range could be identified as starting points for structure-based design.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Inibidores de Proteases
/
Desenho de Fármacos
/
Dipeptidil Peptidase 4
/
Biologia Computacional
/
Avaliação Pré-Clínica de Medicamentos
Idioma:
En
Revista:
Bioorg Med Chem Lett
Assunto da revista:
BIOQUIMICA
/
QUIMICA
Ano de publicação:
2006
Tipo de documento:
Article
País de afiliação:
Alemanha