From ligand to complexes: Part 2: Remarks on human immunodeficiency virus type 1 integrase inhibition by beta-diketo acid metal complexes

In a previous work we reported results about the coordination ability of the diketo acid pharmacophore, and discussed on the anti-HIV-1 IN activity of a series of synthesized β-diketo acid metal complexes. Herein, a further extension of this study is reported. In particular, a new set of complexes with different stoichiometry was synthesized, and a series of potentiometric measurements were conducted for two diketo acids as model ligands in the presence of other divalent metal ions in order to outline a speciation model. The first X-ray solved structure of a diketo acid metal complex is presented. Moreover, we tested the obtained complexes for anti-HIV 1 IN activity. Furthermore, detailed docking studies were conducted in order to investigate the mode of binding of the free ligands compared with their metal complexes on the active site.