Combining Docking, Molecular Dynamics and the Linear Interaction Energy Method to Predict Binding Modes and Affinities for Non-nucleoside Inhibitors to HIV-1 Reverse Transcriptase
- Author
- CARLSSON, Jens1 ; BOUKHARTA, Lars1 ; AQVIST, Johan1
[1] Department of Cell and Molecular Biology, Uppsala University, Biomedical Center, Box 596, 751 24 Uppsala, Sweden - Source
Journal of medicinal chemistry (Print). 2008, Vol 51, Num 9, pp 2648-2656, 9 p ; ref : 58 ref
- CODEN
- JMCMAR
- ISSN
- 0022-2623
- Scientific domain
- Pharmacology drugs
- Publisher
- American Chemical Society, Washington, DC
- Publication country
- United States
- Document type
- Article
- Language
- English
- Keyword (fr)
- Antiviral Complexe enzyme inhibiteur Composé non nucléoside Cycle 6 chaînons Dérivé du benzène Energie interaction Energie liaison Hétérocycle azote Inhibiteur enzyme Inhibiteur reverse transcriptase Lactame Mode liaison Modèle moléculaire Modélisation Méthode dynamique moléculaire Propriété thermodynamique Prédiction RNA-directed DNA polymerase Relation structure activité Virus HIV1 Pyridin-2-one dérivé Enzyme Lentivirus Nucleotidyltransferases Retroviridae Transferases Virus immunodéficience humaine Virus
- Keyword (en)
- Antiviral Inhibitor enzyme complex Non nucleoside compound Six membered ring Benzene derivatives Interaction energy Binding energy Nitrogen heterocycle Enzyme inhibitor Reverse transcriptase inhibitor Lactam Binding mode Molecular model Modeling Molecular dynamics method Thermodynamic properties Prediction RNA-directed DNA polymerase Structure activity relation HIV-1 virus Enzyme Lentivirus Nucleotidyltransferases Retroviridae Transferases Human immunodeficiency virus Virus
- Keyword (es)
- Antiviral Complejo enzima inhibidor Compuesto no nucleósido Ciclo 6 eslabones Benceno derivado Energía interacción Energía enlace Heterociclo nitrógeno Inhibidor enzima Inhibitor reverse transcriptase Lactamo Modo de enlace Modelo molecular Modelización Método dinámico molecular Propiedad termodinámica Predicción RNA-directed DNA polymerase Relación estructura actividad HIV-1 virus Enzima Lentivirus Nucleotidyltransferases Retroviridae Transferases Human immunodeficiency virus Virus
- Classification
- Pascal
- 002 Biological and medical sciences / 002B Medical sciences / 002B02 Pharmacology. Drug treatments / 002B02S Antibiotics. Antiinfectious agents. Antiparasitic agents / 002B02S05 Antiviral agents
- Discipline
- Pharmacological treatments
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 20317341
Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS
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DOI
10.1021/jm7012198 
https://dx.doi.org/10.1021/jm7012198
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