Binding mode prediction of strand transfer HIV-1 integrase inhibitors using Tn5 transposase as a plausible surrogate model for HIV-1 integrase.
The crystal structure of Tn5 transposase-DNA complex was used in docking experiments to predict binding modes of HIV-1 integrase strand transfer inhibitors (INSTIs). In fact, the identification of HIV-1 integrase inhibitors from an in vitro screen using Tn5 transposase as the target has been recently reported. Our results suggest the utility of this protein as a useful surrogate model for IN and also for in silico screening, in the search for new potential INSTIs.
Barreca
Maria Letizia
ML
Dipartimento Farmaco-Chimico, Università di Messina, Viale Annunziata, 98168 Messina, Italy. barreca@pharma.unime.it
De Luca
Laura
L
Iraci
Nunzio
N
Chimirri
Alba
A
D019427:HIV Integrase / Q000737:chemistry*; D019428:HIV Integrase Inhibitors / Q000737:chemistry*; D008958:Models, Molecular; D011485:Protein Binding; D011995:Recombination, Genetic / Q000187:drug effects; D019895:Transposases / Q000737:chemistry*
D019428:HIV Integrase Inhibitors; C473503:Tn5 transposase; D019427:HIV Integrase; D019895:Transposases