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Design, Synthesis, Structure−Activity Relationships, and Molecular Modeling Studies of 2,3-Diaryl-1,3-thiazolidin-4-ones as Potent Anti-HIV Agents

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journal contribution
posted on 25.10.2002, 00:00 authored by Maria L. Barreca, Jan Balzarini, Alba Chimirri, Erik De Clercq, Laura De Luca, Hans Dieter Höltje, Monika Höltje, Anna Maria Monforte, Pietro Monforte, Christophe Pannecouque, Angela Rao, Maria Zappalà
Starting from 1H,3H-thiazolo[3,4-a]benzimidazoles (TBZs), we performed the design, synthesis, and the structure−activity relationship studies of a series of 2,3-diaryl-1,3-thiazolidin-4-ones. Some derivatives proved to be highly effective in inhibiting HIV-1 replication at nanomolar concentrations with minimal cytotoxicity, thereby acting as nonnucleoside HIV-1 RT inhibitors (NNRTIs). Computational studies were used to delineate the ligand-RT interactions and to probe the binding of the ligands to HIV-1 RT.