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

Carolina Mascayano, Gabriel Núñez, WALDO ANDRES ACEVEDO CASTILLO, Marcos Caroli Rezende

Research output: Contribution to journalArticlepeer-review

17 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)1039-1045
Number of pages7
JournalJournal of Molecular Modeling
Volume16
Issue number5
DOIs
StatePublished - 2010
Externally publishedYes

Keywords

  • Arachidonic acid
  • Baicalein
  • Lipoxygenases
  • Quercetin
  • Steered molecular dynamics

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