TY - JOUR
T1 - Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency
AU - Bollini, Mariela
AU - Gallardo-Macias, Ricardo
AU - Spasov, Krasimir A.
AU - Tirado-Rives, Julian
AU - Anderson, Karen S.
AU - Jorgensen, William L.
PY - 2013/2/15
Y1 - 2013/2/15
N2 - 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.
AB - 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.
KW - Anti-HIV agents
KW - Computer-aided drug design
KW - Free-energy calculations
KW - NNRTIs
UR - http://www.scopus.com/inward/record.url?scp=84872895784&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84872895784&partnerID=8YFLogxK
U2 - 10.1016/j.bmcl.2012.11.115
DO - 10.1016/j.bmcl.2012.11.115
M3 - Article
C2 - 23298809
AN - SCOPUS:84872895784
SN - 0960-894X
VL - 23
SP - 1110
EP - 1113
JO - Bioorganic and Medicinal Chemistry Letters
JF - Bioorganic and Medicinal Chemistry Letters
IS - 4
ER -
