Modélisation de l’interaction des ions demétaux lourds avec des colorants.

Abstract

The aim of this work is to study two types of molecular interactions via several theoretical approaches (Quantum Mechanics, Mechanics Molecular and Docking Molecular). At first time, we treated the mode of interaction of dyes with metal ions (Cu (II) and Hg (II)), where we obtained that the complex of mercury was toxic, easily formed and stable then contribution to the copper. In a second step, we carried out the study of the interactions between dyes and enzymes for molecular docking technique to identify dyes that have the best inhibition activity through two types of enzymes, namely PTP1B has a better enzyme inhibition activity by the dyes L1 and L5 and the α-amylase, which also has an inhibiting effect in the presence of the copper complex.