Ontology highlight
ABSTRACT:
SUBMITTER: Jorgensen WL
PROVIDER: S-EPMC3183387 | biostudies-other | 2011 Oct
REPOSITORIES: biostudies-other
Jorgensen William L WL Bollini Mariela M Thakur Vinay V VV Domaoal Robert A RA Spasov Krasimir A KA Anderson Karen S KS
Journal of the American Chemical Society 20110909 39
Non-nucleoside reverse transcriptase inhibitors (NNRTIs) that interfere with the replication of human immunodeficiency virus (HIV) are being pursued with guidance from molecular modeling including free-energy perturbation (FEP) calculations for protein-inhibitor binding affinities. The previously reported pyrimidinylphenylamine 1 and its chloro analogue 2 are potent anti-HIV agents; they inhibit replication of wild-type HIV-1 in infected human T-cells with EC(50) values of 2 and 10 nM, respectiv ...[more]