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.

Computational strategies in discovering novel non-nucleoside inhibitors of HIV-1 RT

BARRECA, Maria Letizia;DE LUCA, Laura;ZAPPALA', Maria;MONFORTE, Anna Maria;CHIMIRRI, Alba;MONFORTE, Pietro
2005-01-01

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.
2005
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11570/1668525
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