Study of Interaction Between Angiotensin-converting Enzyme ACE and Diuretic Inhibitor by Molecular Modeling

Abstract

Background: Molecular modeling methods are now used routinely to investigate the structure, dynamics, surface properties, and thermodynamics of inorganic, biological, and polymeric systems. Most current drugs target enzymes. This theoretical approach enables to predict the mode of interaction of a ligand with its receptor. The inhibition of Angiotensin-converting enzyme (ACE) is an important approach in the treatment of Heart failure (HF). The three families of Diuretic are used for inhibiting ACE. Our work is the study of molecular interaction between the enzyme (Angiotensin Converting) and the substrates (inihibitor for ACE). Various tools of molecular modeling are used to carry out this work (molecular mechanics, molecular dynamics and molecular docking) (MOE). The introduction of bulky groups causes a conformational rearrangement in thea ctive site pocket, which will probably be reinforced and thus complement its activity. The results obtained from this work, in which the inhibitions of Angiotensin Converting by molecular modeling methods have been demonstrated. In conclusion, taking into account the results obtained in this study, inhibition of Angiotensin Converting by molecular modeling methods has been elucidated, which allow us to conclude that Bumetanide (loopDiuretic) when water is included in the docking simulation has a better inhibition of Angiotensin Converting.