title: Exploring Oxidovanadium(IV) Complexes as YopH Inhibitors: Mechanism of Action and Modeling Studies.
abstract: YopH tyrosine phosphatase, a virulence factor produced by pathogenic species of Yersinia, is an attractive drug target. In this work, three oxidovanadium(IV) complexes were assayed against recombinant YopH and showed strong inhibition of the enzyme in the nanomolar range. Molecular modeling indicated that their binding is reinforced by H-bond, cation-π, and π-π interactions conferring specificity toward YopH. These complexes are thus interesting lead molecules for phosphatase inhibitor drug discovery.
authors.affiliation: Centro de Biologia Molecular Estrutural-CEBIME, Universidade Federal de Santa Catarina , Campus Trindade, 88040-900 Florianópolis, Santa Catarina, Brasil.
authors.forename: Priscila G A
authors.initials: PG
authors.lastname: Martins
authors.affiliation: Center for Life NanoScience@Sapienza, Istituto Italiano di Tecnologia , viale Regina Elena 291, 00161 Roma, Italy.
authors.forename: Mattia
authors.initials: M
authors.lastname: Mori
authors.affiliation: Centro de Biologia Molecular Estrutural-CEBIME, Universidade Federal de Santa Catarina , Campus Trindade, 88040-900 Florianópolis, Santa Catarina, Brasil.
authors.forename: Louise D
authors.initials: LD
authors.lastname: Chiaradia-Delatorre
authors.affiliation: Centro de Biologia Molecular Estrutural-CEBIME, Universidade Federal de Santa Catarina , Campus Trindade, 88040-900 Florianópolis, Santa Catarina, Brasil.
authors.forename: Angela C O
authors.initials: AC
authors.lastname: Menegatti
authors.affiliation: Centro de Biologia Molecular Estrutural-CEBIME, Universidade Federal de Santa Catarina , Campus Trindade, 88040-900 Florianópolis, Santa Catarina, Brasil ; Dipartimento di Chimica e Tecnologia del Farmaco, Sapienza, Università di Roma , Piazzale Aldo Moro 5, 00185 Roma, Italy.
authors.forename: Alessandra
authors.initials: A
authors.lastname: Mascarello
authors.affiliation: Dipartimento di Chimica e Tecnologia del Farmaco, Sapienza, Università di Roma , Piazzale Aldo Moro 5, 00185 Roma, Italy.
authors.forename: Bruno
authors.initials: B
authors.lastname: Botta
authors.affiliation: Cátedra de Química Inorgánica, Facultad de Química, Universidad de la República , Gral. Flores 2124, 11800 Montevideo, Uruguay.
authors.forename: Julio
authors.initials: J
authors.lastname: Benítez
authors.affiliation: Cátedra de Química Inorgánica, Facultad de Química, Universidad de la República , Gral. Flores 2124, 11800 Montevideo, Uruguay.
authors.forename: Dinorah
authors.initials: D
authors.lastname: Gambino
authors.affiliation: Centro de Biologia Molecular Estrutural-CEBIME, Universidade Federal de Santa Catarina , Campus Trindade, 88040-900 Florianópolis, Santa Catarina, Brasil.
authors.forename: Hernán
authors.initials: H
authors.lastname: Terenzi
keywords: Tyrosine phosphatase; Yersinia; YopH; oxidovanadium; phosphatase inhibition