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 language | English |
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Pages (from-to) | 1039-1045 |
Number of pages | 7 |
Journal | Journal of Molecular Modeling |
Volume | 16 |
Issue number | 5 |
DOIs | |
State | Published - 2010 |
Externally published | Yes |
Keywords
- Arachidonic acid
- Baicalein
- Lipoxygenases
- Quercetin
- Steered molecular dynamics