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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-?, and ?-? interactions conferring specificity toward YopH. These complexes are thus interesting lead molecules for phosphatase inhibitor drug discovery.

SUBMITTER: Martins PG 

PROVIDER: S-EPMC4641580 | biostudies-literature | 2015 Oct

REPOSITORIES: biostudies-literature

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Exploring Oxidovanadium(IV) Complexes as YopH Inhibitors: Mechanism of Action and Modeling Studies.

Martins Priscila G A PG   Mori Mattia M   Chiaradia-Delatorre Louise D LD   Menegatti Angela C O AC   Mascarello Alessandra A   Botta Bruno B   Benítez Julio J   Gambino Dinorah D   Terenzi Hernán H  

ACS medicinal chemistry letters 20150831 10

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 disc  ...[more]

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