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...

Ful tanımlama

Kaydedildi:
Detaylı Bibliyografya
Asıl Yazarlar: Bollini, Mariela, Domaoal, Robert A., Thakur, Vinay V., Gallardo-Macias, Ricardo, Spasov, Krasimir A., Anderson, Karen S., Jorgensen, William L.
Materyal Türü: Artigo
Dil:Inglês
Baskı/Yayın Bilgisi: 2011
Konular:
Article
Online Erişim: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
Etiketler: Etiketle
Etiket eklenmemiş, İlk siz ekleyin!

Benzer Materyaller