Novel high affinity inhibitors based on the chemical modifications of 3, 4 dihydroxy benzoic acid : docking simulations on lipoxygenase

Abstract EN

Modeling enzyme-inhibitor 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.