title: Scaffold hopping in the rational design of novel HIV-1 non-nucleoside reverse transcriptase inhibitors.
abstract: High-throughput screening hit 1 was identified as a potent, broad-spectrum, non-nucleoside reverse transcriptase inhibitor (NNRTI) of HIV-1 replication. Analysis of the bound conformation of analogs of this inhibitor via molecular modeling and NMR contributed to the design of novel tertiary amide, carbamate, and thiocarbamate based NNRTIs.
authors: Boehringer Ingelheim (Canada) Ltd, Research and Development, 2100 Cunard Street, Laval, Que., Canada H7S 2G5. jomeara@lav.boehringer-ingelheim.com
authors: Jeff A
authors: JA
authors: O'Meara
authors: Araz
authors: A
authors: Jakalian
authors: Steven
authors: S
authors: LaPlante
authors: Pierre R
authors: PR
authors: Bonneau
authors: René
authors: R
authors: Coulombe
authors: Anne-Marie
authors: AM
authors: Faucher
authors: Ingrid
authors: I
authors: Guse
authors: Serge
authors: S
authors: Landry
authors: Jennifer
authors: J
authors: Racine
authors: Bruno
authors: B
authors: Simoneau
authors: Bounkham
authors: B
authors: Thavonekham
authors: Christiane
authors: C
authors: Yoakim
mesh_terms: D000577:Amides / Q000737:chemistry; D019380:Anti-HIV Agents / Q000138:chemical synthesis / Q000494:pharmacology*; D002219:Carbamates / Q000737:chemistry; D015195:Drug Design; D024882:Drug Resistance, Viral; D054303:HIV Reverse Transcriptase / Q000037:antagonists & inhibitors*; D006801:Humans; D020128:Inhibitory Concentration 50; D009682:Magnetic Resonance Spectroscopy; D008956:Models, Chemical; D018894:Reverse Transcriptase Inhibitors / Q000138:chemical synthesis / Q000494:pharmacology*; D013329:Structure-Activity Relationship; D013859:Thiocarbamates / Q000737:chemistry; D014779:Virus Replication / Q000187:drug effects*
chemical_list: D000577:Amides; D019380:Anti-HIV Agents; D002219:Carbamates; D018894:Reverse Transcriptase Inhibitors; D013859:Thiocarbamates; D054303:HIV Reverse Transcriptase