Computationally-Guided Optimization of a Docking Hit to Yield Catechol Diethers as Potent Anti-HIV Agents

A 5-μM docking hit has been optimized to an extraordinarily potent (55 pM) non-nucleoside inhibitor of HIV reverse transcriptase. Use of free energy perturbation (FEP) calculations to predict relative free energies of binding aided the optimizations by identifying optimal substitution patterns for p...

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Bibliographische Detailangaben
Hauptverfasser: Bollini, Mariela, Domaoal, Robert A., Thakur, Vinay V., Gallardo-Macias, Ricardo, Spasov, Krasimir A., Anderson, Karen S., Jorgensen, William L.
Format: Artigo
Sprache:Inglês
Veröffentlicht: 2011
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Article
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC3258498/
https://ncbi.nlm.nih.gov/pubmed/22081993
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jm201134m
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