American Journal of Chemical Engineering

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

Received: 18 September 2019    Accepted: 28 September 2019    Published: 28 October 2019
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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.

DOI 10.11648/j.ajche.20190704.13
Published in American Journal of Chemical Engineering (Volume 7, Issue 4, July 2019)
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), 2024. Published by Science Publishing Group

Keywords

Molecular Modelling, Angiotensin, Converting Enzyme (ACE), Diuretic Inhibitor, MOE (Molecular Operating Environment)

References
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[2] 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.
[3] 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.
[4] L. Skeggs., et al. “The preparation and function of the hypertension-converting enzyme,” Journal of Experimental Medicine103.3 (1956), 295-299.
[5] M. AZaman., et al. “Drugs targeting the renin-angiotensin-al-dosterone system,” Nature Reviews Drug Discovery 1.8 (2002), 621-636.
[6] E. D. Sturrock., et al. “Structure of AngiotensinI- Converting En-zyme,” Cellular and Molecular Life Sciences 61.21 (2004), 2677-2686.
[7] Molecular Operating Environment (MOE), 2013.08; Chemical Computing GroupInc., Canada (2013).
[8] 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).
[9] J. Goto., et al. “ASEDock-Docking Based on Alpha Spheres and Excluded Volumes”. Journal of Chemical Information and Modeling48.3 (2008), 583-590.
[10] 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.
[11] F. Mesli, S. Ghalem. “Comparative studies of Chromen Derivatives by Using Numerical Methods,” Asian Journal of chemistry, 2017, 29 (7), 1405–1412.
[12] 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.
[13] A. M Clark, P. Labute, M. Santavy. “2D Structure Depiction,” J. Chem. 46, Inf. Model, 2006, 1107-1123.
[14] 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.
[15] D. W Ritchie., et al.“ Protein docking using pherical polar Fourier correlations,” Proteins 39.2 (2000), 178-194.
[16] 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.
[17] 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.
[18] 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.
[19] 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.
Author Information
  • Department of Chemistry, Faculty of Sciences, Aboubekr Belkaid University, Tlemcen, Algeria; Laboratory of Naturals Products and Bioactives, Tlemcen, Algeria

  • Laboratory of Naturals Products and Bioactives, Tlemcen, Algeria; Department of Science and Technology, Faculty of Technology, Hassiba Benbouali University, Chlef, Algeria

  • Department of Chemistry, Faculty of Sciences, Aboubekr Belkaid University, Tlemcen, Algeria; Laboratory of Naturals Products and Bioactives, Tlemcen, Algeria

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    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

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    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

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    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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  • @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://download.sciencepg.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}
    }
    

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  • 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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