Synthesis, screening and computational investigation of pentacycloundecane-peptoids as potent CSA-HIV PR inhibitors

► Synthesis and screening of novel PCU diol peptoids against the wild type C-SA HIV PR. ► Compound 2a exhibited nanomolar activity against HIV PR. ► Docked binding energies followed the same trend than the experimental HIV activities. ► MD studies of the ligands and complexes suggest an induced fit mechanism.