TY - JOUR
T1 - Binding of arachidonic acid and two flavonoid inhibitors to human 12- and 15-lipoxygenases
T2 - A steered molecular dynamics study
AU - Mascayano, Carolina
AU - Núñez, Gabriel
AU - ACEVEDO CASTILLO, WALDO ANDRES
AU - Rezende, Marcos Caroli
N1 - Copyright:
Copyright 2019 Elsevier B.V., All rights reserved.
PY - 2010
Y1 - 2010
N2 - 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.
AB - 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.
KW - Arachidonic acid
KW - Baicalein
KW - Lipoxygenases
KW - Quercetin
KW - Steered molecular dynamics
UR - http://www.scopus.com/inward/record.url?scp=77953920595&partnerID=8YFLogxK
U2 - 10.1007/s00894-009-0616-9
DO - 10.1007/s00894-009-0616-9
M3 - Article
C2 - 19911203
AN - SCOPUS:77953920595
VL - 16
SP - 1039
EP - 1045
JO - Journal of Molecular Modeling
JF - Journal of Molecular Modeling
SN - 1610-2940
IS - 5
ER -