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- Title
Docking and Quantitative Structure–Activity Relationship Studies for the Bisphenylbenzimidazole Family of Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase.
- Authors
Lagos, Carlos F.; Caballero, Julio; Gonzalez-Nilo, Fernando D.; David Pessoa-Mahana, Carlos; Perez-Acle, Tomas
- Abstract
Molecular docking studies on a set of bisphenylbenzimidazole derivatives were conducted to identify the compounds binding orientations within the HIV-1 reverse transcriptase non-nucleoside binding pocket. A good correlation between the calculated binding free energies and the experimental inhibitory activities suggests that the identified binding conformations of these inhibitors are reliable. Based on obtained bisphenylbenzimidazoles binding conformations, a predictive quantitative structure–activity relationship model based on radial distribution function descriptors was developed. The obtained quantitative structure–activity relationship model was predictive according to internal and external validation experiments and might provide guidelines for the design of novel non-nucleoside HIV-1 reverse transcriptase inhibitors based on the 1-benzyl-2-arylbenzimidazole scaffold.
- Subjects
BENZIMIDAZOLES; QSAR models; CHEMICAL inhibitors; DISTRIBUTION (Probability theory); NUCLEOSIDES
- Publication
Chemical Biology & Drug Design, 2008, Vol 72, Issue 5, p360
- ISSN
1747-0277
- Publication type
Article
- DOI
10.1111/j.1747-0285.2008.00716.x