title: Binding mode prediction of strand transfer HIV-1 integrase inhibitors using Tn5 transposase as a plausible surrogate model for HIV-1 integrase.
abstract: 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.
authors.affiliation: Dipartimento Farmaco-Chimico, Università di Messina, Viale Annunziata, 98168 Messina, Italy. barreca@pharma.unime.it
authors.forename: Maria Letizia
authors.initials: ML
authors.lastname: Barreca
authors.forename: Laura
authors.initials: L
authors.lastname: De Luca
authors.forename: Nunzio
authors.initials: N
authors.lastname: Iraci
authors.forename: Alba
authors.initials: A
authors.lastname: Chimirri
mesh_terms: 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*
chemical_list: D019428:HIV Integrase Inhibitors; C473503:Tn5 transposase; D019427:HIV Integrase; D019895:Transposases