Binding of arachidonic acid and two flavonoid inhibitors to human 12- and 15-lipoxygenases: A steered molecular dynamics study

Carolina Mascayano, Gabriel Núñez, Waldo Acevedo, Marcos Caroli Rezende

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

18 Citas (Scopus)

Resumen

The lipoxygenases (LOX) are a family of nonheme iron-containing dioxygenases which catalyze the stereospecific insertion of molecular oxygen into arachidonic acid, leading to hydroxy derivatives as end products. In this work, we docked arachidonic acid and two of its competitive inhibitors, flavonoids baicalein and quercetin, into the binding pockets of human 12- and 15-lipoxygenase. Steeredmolecular dynamics (SMD) simulations were employed to study the unbinding processes of the substrate and inhibitors from the two isoforms.

Idioma originalInglés
Páginas (desde-hasta)1039-1045
Número de páginas7
PublicaciónJournal of Molecular Modeling
Volumen16
N.º5
DOI
EstadoPublicada - 2010
Publicado de forma externa

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