Design, Synthesis, Structure−Activity Relationships, and Molecular Modeling Studies of 2,3-Diaryl-1,3-thiazolidin-4-ones as Potent Anti-HIV Agents 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 10.1021/jm020977+.s001 https://acs.figshare.com/articles/journal_contribution/Design_Synthesis_Structure_Activity_Relationships_and_Molecular_Modeling_Studies_of_2_3-Diaryl-1_3-thiazolidin-4-ones_as_Potent_Anti-HIV_Agents/3681435 Starting from 1<i>H</i>,3<i>H</i>-thiazolo[3,4-<i>a</i>]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. 2002-10-25 00:00:00 NNRTI nonnucleoside HIV Molecular Modeling Studies Computational studies nanomolar concentrations RT inhibitors TBZ