Docking and quantitative structure-activity relationship studies for the bisphenylbenzimidazole family of non-nucleoside inhibitors of HIV-1 reverse transcriptase

Carlos F. Lagos, Julio Caballero, Fernando D. Gonzalez-Nilo, Carlos David Pessoa-Mahana, Tomas Perez-Acle

Resultado de la investigación: Article

23 Citas (Scopus)

Resumen

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.

Idioma originalEnglish
Páginas (desde-hasta)360-369
Número de páginas10
PublicaciónChemical Biology and Drug Design
Volumen72
N.º5
DOI
EstadoPublished - nov 2008

Huella dactilar

Quantitative Structure-Activity Relationship
Conformations
Reverse Transcriptase Inhibitors
Scaffolds
Free energy
Distribution functions
Thermodynamic properties
Guidelines
Derivatives
Experiments
Human immunodeficiency virus 1 reverse transcriptase

ASJC Scopus subject areas

  • Biochemistry
  • Molecular Medicine

Citar esto

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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.",
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Docking and quantitative structure-activity relationship studies for the bisphenylbenzimidazole family of non-nucleoside inhibitors of HIV-1 reverse transcriptase. / Lagos, Carlos F.; Caballero, Julio; Gonzalez-Nilo, Fernando D.; David Pessoa-Mahana, Carlos; Perez-Acle, Tomas.

En: Chemical Biology and Drug Design, Vol. 72, N.º 5, 11.2008, p. 360-369.

Resultado de la investigación: Article

TY - JOUR

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AU - Caballero, Julio

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AU - David Pessoa-Mahana, Carlos

AU - Perez-Acle, Tomas

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AB - 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.

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