Abstract:
The modeling of the biomolecular interactions is a powerful technique in dataprocessing
simulations. Many models and software allow the simulation of the
protein-ligand interactions. Generally the ligand is of small size. Several software of
docking was tested on various molecules of synthesis derived from the 1,3 diphényl
propyne-2-one and natural polyphenols of the class of the flavonoïds. The evaluation
of their energy of interaction with the 15-lipoxygenase and the cyclooxygenase-2,
enzymes strongly implied in various metabolic disorders (inflammatory,
atherosclerosis, cancerous) made it possible to release those presenting the best
inhibiting effect in agreement with the values of the IC 50 obtained from the literature.
It is the luteolin and compound l in the case of the 15-lipoxygenase and the
compound j in the case of the cyclooxygénase-2. The values of their energy of
interaction are respectively of -28.70 Kj/mol., -27.50 Kj/mol and of -28.54 Kj/mol. The
absence of experimental data on the biological activity of the natural substances with
the cyclooxygénase-2 led us to make a simulation of their energy of interaction with
this enzyme using three programs: FlexX, Autodock and X-score. It arises that the
luteolin, with a lowest binding energy, presents the best inhibiting effect.. We could
improve also the binding energy of the DHB, powerful inhibiting of LOX-3, by
changing its carboxylic function by the group CH 2 OH (ΔG = - 21.127 Kj/mol). If the
hydroxyl group is placed in position 5 of DHB, the binding energy of compound 9
enhances to -16.959 Kj/mol. The biological potentialities of three compounds were
checked by their pharmacokinetic properties, the lowest molecular weight and
positive values of Log P. However, it is necessary to check these results by an
experimental study
