220227-80-5Relevant articles and documents
Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency
Bollini, Mariela,Gallardo-Macias, Ricardo,Spasov, Krasimir A.,Tirado-Rives, Julian,Anderson, Karen S.,Jorgensen, William L.
, p. 1110 - 1113 (2013/03/14)
Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved activity towards Tyr181Cys containing variants was pursued with the assistance of free energy perturbation (FEP) calculations. Optimization of the 4-R substituent in 1 led to ethyl and isopropyl analogs 1e and 1f with 1-7 nM potency towards both the wild-type virus and a Tyr181C variant.