Rational design of novel diketoacid-containing ferrocene inhibitors of HIV-1 integrase

Molecular interaction field, density functional, and docking studies of novel potential ferrocene inhibitors of HIV-1 integrase (IN) are reported. The high docking scores, analysis of the ligand–receptor interactions in the active site as well as the molecular interaction potential calculations at the binding site of the receptor indicate important features for novel HIV-1 IN inhibitors. We also confirm in this work a novel binding trench in HIV-1 integrase, recently reported in a theoretical work by other authors. This observation may be interesting since the lack of detailed structural information about IN–ligand interactions has hampered the design of IN inhibitors. Our proposed ligands are open to experimental synthesis and testing.