Title: Computational strategies in discovering novel non-nucleoside inhibitors of HIV-1 RT
Authors: Barreca, Maria Letizia ×
Rao, Angela
De Luca, Laura
Zappalà, Maria
Monforte, Anna-Maria
Maga, Giovanni
Pannecouque, Christophe
Balzarini, Jan
De Clercq, Erik
Chimirri, Alba
Monforte, Pietro #
Issue Date: May-2005
Publisher: ACS Publications
Series Title: Journal of Medicinal Chemistry vol:48 issue:9 pages:3433-3437
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.
ISSN: 0022-2623
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Laboratory of Virology and Chemotherapy (Rega Institute)
× corresponding author
# (joint) last author

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