Binding of arachidonic acid and two flavonoid inhibitors to human 12- and 15-lipoxygenases: a steered molecular dynamics study |
| |
Authors: | Carolina Mascayano Gabriel Núñez Waldo Acevedo Marcos Caroli Rezende |
| |
Institution: | (1) Faculty of Chemistry and Biology, University of Santiago of Chile, Santiago, Chile |
| |
Abstract: | The lipoxygenases (LOX) are a family of non-heme 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. Steered molecular dynamics (SMD) simulations were employed to study the unbinding processes of the substrate
and inhibitors from the two isoforms. |
| |
Keywords: | |
本文献已被 SpringerLink 等数据库收录! |
|