title: Non-nucleoside inhibitors of HIV-1 reverse transcriptase: molecular modeling and X-ray structure investigations.
abstract: The structural features of a new class of non-nucleoside HIV-1 reverse transcriptase inhibitors (3) are presented. Comparison of the structural and electronic properties with those of TIBO (1) and Nevirapine (2) yields a common three-dimensional model. This model permits the improvement of the lead compound 3 by chemical modification (5,6). Additionally, two new types of inhibitors (4, 7) with similar biological activity can be derived from this model. The structure of the new compounds, including their absolute configuration, are determined by X-ray crystallography.
authors.affiliation: Boehringer Mannheim GmbH, Chemical Research Department, Germany.
authors.forename: W
authors.initials: W
authors.lastname: Schäfer
authors.forename: W G
authors.initials: WG
authors.lastname: Friebe
authors.forename: H
authors.initials: H
authors.lastname: Leinert
authors.forename: A
authors.initials: A
authors.lastname: Mertens
authors.forename: T
authors.initials: T
authors.lastname: Poll
authors.forename: W
authors.initials: W
authors.lastname: von der Saal
authors.forename: H
authors.initials: H
authors.lastname: Zilch
authors.forename: B
authors.initials: B
authors.lastname: Nuber
authors.forename: M L
authors.initials: ML
authors.lastname: Ziegler
mesh_terms: D001569:Benzodiazepines / Q000494:pharmacology*; D003461:Crystallography; D015195:Drug Design; D054303:HIV Reverse Transcriptase; D007093:Imidazoles / Q000494:pharmacology*; D007700:Kinetics; D008958:Models, Molecular; D008968:Molecular Conformation; D019829:Nevirapine; D011725:Pyridines / Q000494:pharmacology*; D018894:Reverse Transcriptase Inhibitors; D013237:Stereoisomerism; D013329:Structure-Activity Relationship
chemical_list: D007093:Imidazoles; D011725:Pyridines; D018894:Reverse Transcriptase Inhibitors; D001569:Benzodiazepines; C067413:R-82913; D019829:Nevirapine; D054303:HIV Reverse Transcriptase