Binding modes of two novel dinucleotide inhibitors of HIV-1 integrase.
Insights into the binding modes on HIV-1 integrase of our novel dinucleotide inhibitors (pisodApdC and pdCpisodU) have been obtained using molecular docking experiments. In contrast to their base-stacked unbound state, these dinucleotides in their integrase-bound state prefer unstacked conformations for a more extensive interaction with the active site. The calculated free energies of binding are in concert with the experimentally acquired anti-HIV-1 integrase data.
Department of Chemistry, The University of Iowa, Iowa City, IA 52242, USA.
Sven
S
Guenther
Vasu
V
Nair
D001665:Binding Sites; D018360:Crystallography, X-Ray; D019427:HIV Integrase / Q000737:chemistry / Q000378:metabolism*; D019428:HIV Integrase Inhibitors / Q000737:chemistry / Q000378:metabolism* / Q000494:pharmacology*; D015497:HIV-1 / Q000201:enzymology; D006860:Hydrogen Bonding; D008024:Ligands; D008958:Models, Molecular; D015394:Molecular Structure; D009711:Nucleotides / Q000737:chemistry / Q000378:metabolism* / Q000494:pharmacology*; D011485:Protein Binding; D011487:Protein Conformation; D055672:Static Electricity
D019428:HIV Integrase Inhibitors; D008024:Ligands; D009711:Nucleotides; D019427:HIV Integrase