Optimization of Azoles as Anti-Human Immunodeficiency Virus Agents Guided by Free-Energy Calculations

Efficient optimization of an inactive 2-anilinyl-5-benzyloxadiazole core has been guided by free energy perturbation (FEP) calculations to provide potent non-nucleoside inhibitors of human immunodeficiency virus (HIV) reverse transcriptase (NNRTIs). An FEP “chlorine scan” was performed to identify t...

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Main Authors: Zeevaart, Jacob G., Wang, Ligong, Thakur, Vinay V., Leung, Cheryl S., Tirado-Rives, Julian, Bailey, Christopher M., Domaoal, Robert A., Anderson, Karen S., Jorgensen, William L.
Formato: Artigo
Idioma:Inglês
Publicado: 2008
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Article
Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC2677907/
https://ncbi.nlm.nih.gov/pubmed/18588301
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ja8019214
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