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.
| Published in | American Journal of Chemical Engineering (Volume 7, Issue 4) |
| DOI | 10.11648/j.ajche.20190704.13 |
| Page(s) | 113-119 |
| Creative Commons |
This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited. |
| Copyright |
Copyright © The Author(s), 2019. Published by Science Publishing Group |
Molecular Modelling, Angiotensin, Converting Enzyme (ACE), Diuretic Inhibitor, MOE (Molecular Operating Environment)
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APA Style
Mesli Fouzia, Missoum Noureddine, Ghalem Said. (2019). Study of Interaction Between Angiotensin-converting Enzyme ACE and Diuretic Inhibitor by Molecular Modeling. American Journal of Chemical Engineering, 7(4), 113-119. https://doi.org/10.11648/j.ajche.20190704.13
ACS Style
Mesli Fouzia; Missoum Noureddine; Ghalem Said. Study of Interaction Between Angiotensin-converting Enzyme ACE and Diuretic Inhibitor by Molecular Modeling. Am. J. Chem. Eng. 2019, 7(4), 113-119. doi: 10.11648/j.ajche.20190704.13
AMA Style
Mesli Fouzia, Missoum Noureddine, Ghalem Said. Study of Interaction Between Angiotensin-converting Enzyme ACE and Diuretic Inhibitor by Molecular Modeling. Am J Chem Eng. 2019;7(4):113-119. doi: 10.11648/j.ajche.20190704.13
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Download@article{10.11648/j.ajche.20190704.13,
author = {Mesli Fouzia and Missoum Noureddine and Ghalem Said},
title = {Study of Interaction Between Angiotensin-converting Enzyme ACE and Diuretic Inhibitor by Molecular Modeling},
journal = {American Journal of Chemical Engineering},
volume = {7},
number = {4},
pages = {113-119},
doi = {10.11648/j.ajche.20190704.13},
url = {https://doi.org/10.11648/j.ajche.20190704.13},
eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajche.20190704.13},
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.},
year = {2019}
}
TY - JOUR T1 - Study of Interaction Between Angiotensin-converting Enzyme ACE and Diuretic Inhibitor by Molecular Modeling AU - Mesli Fouzia AU - Missoum Noureddine AU - Ghalem Said Y1 - 2019/10/28 PY - 2019 N1 - https://doi.org/10.11648/j.ajche.20190704.13 DO - 10.11648/j.ajche.20190704.13 T2 - American Journal of Chemical Engineering JF - American Journal of Chemical Engineering JO - American Journal of Chemical Engineering SP - 113 EP - 119 PB - Science Publishing Group SN - 2330-8613 UR - https://doi.org/10.11648/j.ajche.20190704.13 AB - 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. VL - 7 IS - 4 ER -
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