Sechi, Mario and Carcelli, Vincenzo and Rigolino, Dominga and Fisicaro, Emilia and Compari, Carlotta and Biemmi, Mario and Carta, Fabrizio and Sotriffer, Christoph and Sippel, Martin and Al-Mawsawi, Laith Q. and Neamati, Nouri (2008) From ligand to complexes: Part 2: Remarks on human immunodeficiency virus type 1 integrase inhibition by beta-diketo acid metal complexes. In: SardiniaChem 2008: giornata di studio dedicata alla chimica organica delle molecole biologicamente attive, 30 Maggio 2008, Sassari, Italia. Conference or Workshop Item.
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.
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