| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1397519 | European Journal of Medicinal Chemistry | 2011 | 8 Pages |
New quinolonyl diketo acid compounds bearing various substituents at position 6 of the quinolone scaffold were designed and synthesized as potential HIV-1 integrase inhibitors. These new compounds were evaluated for their antiviral and anti-integrase activity and showed inhibitory potency similar to that of 6-bromide analog 2. Molecular modeling and docking studies were performed to rationalize these data and to provide a detailed understanding of the mechanism of inhibition for this class of compounds.
Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► New compounds with hydrophilic or hydrophobic groups at C-6 were synthesized. ► Substitution at C-6 does not lead to a significant improvement of HIV-1 IN inhibition. ► A new IN/DNA model was build considering octahedral geometry of the two Mg2+ ions. ► Docking studies including explicit water molecules were performed. ► The binding mode obtained strongly corroborate with observed biological activities.
