Volume 7, Issue 4, July 2019, Page: 113-119
Study of Interaction Between Angiotensin-converting Enzyme ACE and Diuretic Inhibitor by Molecular Modeling
Mesli Fouzia, Department of Chemistry, Faculty of Sciences, Aboubekr Belkaid University, Tlemcen, Algeria; Laboratory of Naturals Products and Bioactives, Tlemcen, Algeria
Missoum Noureddine, Laboratory of Naturals Products and Bioactives, Tlemcen, Algeria; Department of Science and Technology, Faculty of Technology, Hassiba Benbouali University, Chlef, Algeria
Ghalem Said, Department of Chemistry, Faculty of Sciences, Aboubekr Belkaid University, Tlemcen, Algeria; Laboratory of Naturals Products and Bioactives, Tlemcen, Algeria
Received: Sep. 18, 2019;       Accepted: Sep. 28, 2019;       Published: Oct. 28, 2019
DOI: 10.11648/j.ajche.20190704.13      View  490      Downloads  149
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.
Molecular Modelling, Angiotensin, Converting Enzyme (ACE), Diuretic Inhibitor, MOE (Molecular Operating Environment)
To cite this article
Mesli Fouzia, Missoum Noureddine, Ghalem Said, Study of Interaction Between Angiotensin-converting Enzyme ACE and Diuretic Inhibitor by Molecular Modeling, American Journal of Chemical Engineering. Vol. 7, No. 4, 2019, pp. 113-119. doi: 10.11648/j.ajche.20190704.13
Copyright © 2019 Authors retain the copyright of this article.
This article is an open access article distributed under the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
R. O Bonow., et al. “ACC/AHA clinical performance measures for adults with chronic heart failure,” Journal of the Ameri-can College of Cardiology 46.6 (2005), 1144-1178.
S. A Hunt., et al. “Liver function abnormalities, clinical pro-file, and outcome in acute decompensate heart failure,”. Eu-ropean Heart Journal 34.10 (2013), 742-749.
K. Dickstein, et al. “ESC Guide lines for the diagnosis and treatment of acute and chronic heart failure 2008: the Task Force for the Diagnosis and Treatment of Acute and Chronic Heart Failure 2008 of the European Society of Cardiology. Developed in collaboration with the Heart Failure Association of the ESC (HFA) and endorsed by the European Society of Intensive Care Medicine (ESICM),” European Heart Journal 29.19 (2008), 2388-2442.
L. Skeggs., et al. “The preparation and function of the hypertension-converting enzyme,” Journal of Experimental Medicine103.3 (1956), 295-299.
M. AZaman., et al. “Drugs targeting the renin-angiotensin-al-dosterone system,” Nature Reviews Drug Discovery 1.8 (2002), 621-636.
E. D. Sturrock., et al. “Structure of AngiotensinI- Converting En-zyme,” Cellular and Molecular Life Sciences 61.21 (2004), 2677-2686.
Molecular Operating Environment (MOE), 2013.08; Chemical Computing GroupInc., Canada (2013).
J. P. Powers, D. E. Piper, LiY, V. Mayorga, J. Anzola, J. M. Chen, et al. “SARand mode of action of novel non-nucleoside inhibitors of hepatitis CNS5bRNA polymerase,” J. Med Chem, 2006, 49 (3).
J. Goto., et al. “ASEDock-Docking Based on Alpha Spheres and Excluded Volumes”. Journal of Chemical Information and Modeling48.3 (2008), 583-590.
A. M Manikrao., et al. “Docking Studies of few C-3Substituted Azapteridines as Hepatitis CVirus RNA- Dependent RNAPoly-merase inhibitors,” Journal of Computational Methods in Mo-lecular Design, 1.4 (2011), 35-45.
F. Mesli, S. Ghalem. “Comparative studies of Chromen Derivatives by Using Numerical Methods,” Asian Journal of chemistry, 2017, 29 (7), 1405–1412.
P. Labute, C. Williams, M. Feher, E. Sourial, J. M. Schmidt. “Flexible alignment of small molecules,” J. Med. Chem, 2001, 1483-1490. Doi: 10.1021/jm0002634.
A. M Clark, P. Labute, M. Santavy. “2D Structure Depiction,” J. Chem. 46, Inf. Model, 2006, 1107-1123.
A. MClark., et al.“Detectionand Assignment of Common Scaf-foldsin Project Databases of Lead Molecules,” Journal of Me-dicinal Chemistry, 52.2 (2008), 469-483.
D. W Ritchie., et al.“ Protein docking using pherical polar Fourier correlations,” Proteins 39.2 (2000), 178-194.
H. K Yamaguchi., et al. “Structural insight into the ligand-receptor interaction between 6- methylsulfinyl) hexylisothio cyanate and multidrug esistance-associated protein1 nucleotide-binding domain1,” International Journal of Computational Bioinformatics and In Silico Modeling, 3 (2014), 310-314.
N. Ioanna., et al. “I dentification of ACE pharmacophore in the phosphonopeptide metabolite K-26,” Bioorganic and Medicinal Chemistry Letters, 18.10 (2008), 3068-3071.
F. Mesli, N. Missoum, S. Ghalem. “Study of Interaction between Angiotensin-Converting Enzyme (ACE) and Beta Blocker Inhibitors Including Solvatation Parameter with Molecular Modeling,” Acta Scientific Medical Sciences, 2019 July3 (7), 159-166.
F. Mesli, S. Bouchentouf, A. Ghomri, N. Missoum, S. Ghalem. “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, 2018 May2 (5), 22-29.
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