Discovery of a novel binding trench in HIV integrase.
J Med Chem
; 47(8): 1879-81, 2004 Apr 08.
Article
em En
| MEDLINE
| ID: mdl-15055986
ABSTRACT
Docking of the 5CITEP inhibitor to snapshots of a 2 ns HIV-1 integrase MD trajectory indicated a previously uncharacterized trench adjacent to the active site that intermittently opens. Further docking studies of novel ligands with the potential to bind to both regions showed greater selective affinity when able to bind to the trench. Our ranking of ligands is open to experimental testing, and our approach suggests a new target for HIV-1 therapeutics.
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Bases de dados:
MEDLINE
Assunto principal:
Integrase de HIV
Idioma:
En
Revista:
J Med Chem
Assunto da revista:
QUIMICA
Ano de publicação:
2004
Tipo de documento:
Article
País de afiliação:
Estados Unidos