Computational strategies in discovering novel non-nucleoside inhibitors of HIV-1 RT.
J Med Chem
; 48(9): 3433-7, 2005 May 05.
Article
em En
| MEDLINE
| ID: mdl-15857150
ABSTRACT
A three-dimensional common feature pharmacophore model was developed using the X-ray structure of RT/non-nucleoside inhibitor (NNRTI) complexes. Starting from the pharmacophore hypothesis and the structure of the lead compound TBZ, new NNRTIs were designed and synthesized, having the benzimidazol-2-one system as a scaffold. Docking experiments showed that these molecules docked in a position and orientation similar to that of known inhibitors. Biological testing confirmed that our strategy was successful in searching for new leads as NNRTIs.
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Base de dados:
MEDLINE
Assunto principal:
Tiazóis
/
Benzimidazóis
/
Inibidores da Transcriptase Reversa
/
Fármacos Anti-HIV
/
Transcriptase Reversa do HIV
Idioma:
En
Ano de publicação:
2005
Tipo de documento:
Article