Mesli Fouzia1,5, Bouchentouf Salim2,5*, Ghomri Amina3,5, Missoum Noureddine4,5 and Ghalem Saïd1,5
1Department of Chemistry, Aboubekr Belkaid University of Tlemcen, Algeria
2Faculty of Technology, Doctor Tahar Moulay University of Saïda, Algeria
3High school of Applied sciences ESSA, Tlemcen, Algeria
4Hassiba Benbouali University of Chlef, Algeria
5Laboratory of Natural and Bioactive Substances (LASNABIO), Algeria
*Corresponding Author: Bouchentouf Salim, Faculty of Technology, Doctor Tahar Moulay University, Saïda, Algeria.
Received: March 05, 2018; Published: April 14, 2018
Citation: Mesli Fouzia., et al. "Investigating Heart Failure Disease by Studying Interaction between Angiotensin-Converting Enzyme (ACE) and Different Inhibitors including Solvatation Parameter with Molecular Docking". Acta Scientific Pharmaceutical Sciences 2.5 (2018).
Study interaction of Angiotensin-converting enzyme (ACE) for probable inhibition presents an efficient way to contribute to elucidation of drugs used in treatment of Heart failure (HF). Captopril analogous present one of the most used ACE inhibitors. In this work we study the molecular interaction between Angiotensin Converting enzyme (ACE) and different substrates (bioactive molecules) including solvatation parameter. To carry out this work, we used different molecular modeling approaches as molecular mechanics, molecular dynamics and molecular docking. The introduction of bulky groups causes a conformational rearrangement in the active pocket site, which will probably reinforce and thus complements its activity. Theoretical studies were done using molecular operating environment software (MOE). Obtained results show considerable improvement. Successful docking simulations were found when including flexible water molecules solvating hydrogen bonding groups of the ligand. Taking into account obtained results from study of Angiotensin enzyme interaction with molecules, we can conclude that Moexcipril (Similar of Captopril) present better interaction of Angiotensin Converting Enzyme in presence of water molecules while docking and consequently can be the best inhibitor candi- date to be in vitro and in vivo investigated.
Keywords: Heart Failure; Angiotensin Converting Enzyme (ACE); Molecular Docking; Solvatation; Molecular Operating Environment (MOE)
Copyright: © 2018 Mesli Fouzia., et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.