Sciences & technologie. C, Biotechnologies
Volume 0, Numéro 26, Pages 69-73
2007-12-30

Novel High Affinity Inhibitors Based On The Chemical Modifications Of 3, 4 Dihydroxy Benzoic Acid : Docking Simulations On Lipoxygenase



Authors : Bensegueni A . Chikhi A . Bencharif M .

Abstract

Modeling enzyme-inhiubitor interactions using FlexX program allowed to design novel high affinity inhibitors of soybean lipoxygenase (LOX-3). Docking results show that the binding energy of the enzyme with its inhibitor 3,4 dihydroxy benzoic acid (DHB) is ΔG = -10.564 Kj/mol. .This binding energy enhances when a hydroxyl group is added on the ring of DHB (ΔG = -16.959 Kj /mol) or its carboxylic group is replaced by other functional groups, particularly a methyl hydroxyl group (ΔG = - 21.127 Kj/mol). Docking study may be useful to improve the biological activity of a compound for a given target.

Keywords

Binding Energy; Docking; Modeling; Enzyme-Inhibitor Complex; Lipoxygenase; Interaction protein-ligand

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