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...

Deskribapen osoa

Gorde:
Xehetasun bibliografikoak
Egile Nagusiak: Bollini, Mariela, Domaoal, Robert A., Thakur, Vinay V., Gallardo-Macias, Ricardo, Spasov, Krasimir A., Anderson, Karen S., Jorgensen, William L.
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: 2011
Gaiak:
Article
Sarrera elektronikoa: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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