Pentacycloundecane derived hydroxy acid peptides: A new class of irreversible non-scissile ether bridged type isoster as potential HIV-1 wild type C-SA protease inhibitors

► First account of pentacycloundecane (PCU) hydroxyl ether-peptide HIV PR inhibitors is reported. ► Synthesized PCUs gave IC50 values ranging from 0.6 to 5.0 μM against the wild type C-SA HIV-PR. ► Docking and MD studies precisely showed the binding mode of PCU inhibitors in the enzyme active site.