Identification of APOE4 Modulators, Targeted Therapeutic Candidates in Coronary Artery Disease, Using Molecular Docking Studies

Lima Hazarika; Supriyo Sen; Akshaykumar Zawar; Jitesh Doshi

doi:doi:10.11648/j.jddmc.20210702.11

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Identification of APOE4 Modulators, Targeted Therapeutic Candidates in Coronary Artery Disease, Using Molecular Docking Studies

Lima Hazarika, Supriyo Sen, Akshaykumar Zawar, Jitesh Doshi

Published in Journal of Drug Design and Medicinal Chemistry (Volume 7, Issue 2)

Received: 23 March 2021 Accepted: 7 April 2021 Published: 20 April 2021

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Abstract

Investigate the protein–ligand binding affinity and evaluate the receptor binding abilities of different classes of ligands for APOE4 through molecular docking studies. The polymorphic nature of human Apo E gene encodes one of 3 common epsilon (ε) alleles (ε2, ε3, and ε4), reported to influence the risk of cardiovascular diseases. Structural basis of APOE4 involvement in CAD suggests that the intramolecular domain interactions to be a suitable target for therapeutic intervention. Identification of APOE4 modulators, targeted towards therapeutic candidates in CAD using Molecular Docking studies. Various classes of ligands including known drugs used in the treatment of CAD, fragment-based stabilizers and their similar structures and molecules with known bioactivity against APOE4 were screened for their binding affinity and further investigated for their interactions with APOE4. Computational studies show the benzyl amide derived structures to be useful candidates in modulation of APOE4. The protein–ligand binding affinities predicted in the study indicated receptor binding abilities of APOE4 that can lead to have interesting insights on structural conformity of APOE4 and its correlated functional aspects. Understanding modulation of APOE4 can pave ways to use it as biomarker for CAD as well as for its therapeutics. Further analysis of the variation of the docked protein structure, molecular dynamic simulation can be performed to generate a dynamic structure for binding analysis.

Published in	Journal of Drug Design and Medicinal Chemistry (Volume 7, Issue 2)
DOI	10.11648/j.jddmc.20210702.11
Page(s)	27-38
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), 2021. Published by Science Publishing Group

Keywords

Apolipoprotein, Cholesterol, Coronary Artery Disease, Structural Bioinformatics, Molecular Docking, APOE4

References

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Lima Hazarika, Supriyo Sen, Akshaykumar Zawar, Jitesh Doshi. (2021). Identification of APOE4 Modulators, Targeted Therapeutic Candidates in Coronary Artery Disease, Using Molecular Docking Studies. Journal of Drug Design and Medicinal Chemistry, 7(2), 27-38. https://doi.org/10.11648/j.jddmc.20210702.11

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ACS Style

Lima Hazarika; Supriyo Sen; Akshaykumar Zawar; Jitesh Doshi. Identification of APOE4 Modulators, Targeted Therapeutic Candidates in Coronary Artery Disease, Using Molecular Docking Studies. J. Drug Des. Med. Chem. 2021, 7(2), 27-38. doi: 10.11648/j.jddmc.20210702.11

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AMA Style

Lima Hazarika, Supriyo Sen, Akshaykumar Zawar, Jitesh Doshi. Identification of APOE4 Modulators, Targeted Therapeutic Candidates in Coronary Artery Disease, Using Molecular Docking Studies. J Drug Des Med Chem. 2021;7(2):27-38. doi: 10.11648/j.jddmc.20210702.11

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@article{10.11648/j.jddmc.20210702.11,
  author = {Lima Hazarika and Supriyo Sen and Akshaykumar Zawar and Jitesh Doshi},
  title = {Identification of APOE4 Modulators, Targeted Therapeutic Candidates in Coronary Artery Disease, Using Molecular Docking Studies},
  journal = {Journal of Drug Design and Medicinal Chemistry},
  volume = {7},
  number = {2},
  pages = {27-38},
  doi = {10.11648/j.jddmc.20210702.11},
  url = {https://doi.org/10.11648/j.jddmc.20210702.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.jddmc.20210702.11},
  abstract = {Investigate the protein–ligand binding affinity and evaluate the receptor binding abilities of different classes of ligands for APOE4 through molecular docking studies. The polymorphic nature of human Apo E gene encodes one of 3 common epsilon (ε) alleles (ε2, ε3, and ε4), reported to influence the risk of cardiovascular diseases. Structural basis of APOE4 involvement in CAD suggests that the intramolecular domain interactions to be a suitable target for therapeutic intervention. Identification of APOE4 modulators, targeted towards therapeutic candidates in CAD using Molecular Docking studies. Various classes of ligands including known drugs used in the treatment of CAD, fragment-based stabilizers and their similar structures and molecules with known bioactivity against APOE4 were screened for their binding affinity and further investigated for their interactions with APOE4. Computational studies show the benzyl amide derived structures to be useful candidates in modulation of APOE4. The protein–ligand binding affinities predicted in the study indicated receptor binding abilities of APOE4 that can lead to have interesting insights on structural conformity of APOE4 and its correlated functional aspects. Understanding modulation of APOE4 can pave ways to use it as biomarker for CAD as well as for its therapeutics. Further analysis of the variation of the docked protein structure, molecular dynamic simulation can be performed to generate a dynamic structure for binding analysis.},
 year = {2021}
}

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TY  - JOUR
T1  - Identification of APOE4 Modulators, Targeted Therapeutic Candidates in Coronary Artery Disease, Using Molecular Docking Studies
AU  - Lima Hazarika
AU  - Supriyo Sen
AU  - Akshaykumar Zawar
AU  - Jitesh Doshi
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PY  - 2021
N1  - https://doi.org/10.11648/j.jddmc.20210702.11
DO  - 10.11648/j.jddmc.20210702.11
T2  - Journal of Drug Design and Medicinal Chemistry
JF  - Journal of Drug Design and Medicinal Chemistry
JO  - Journal of Drug Design and Medicinal Chemistry
SP  - 27
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PB  - Science Publishing Group
SN  - 2472-3576
UR  - https://doi.org/10.11648/j.jddmc.20210702.11
AB  - Investigate the protein–ligand binding affinity and evaluate the receptor binding abilities of different classes of ligands for APOE4 through molecular docking studies. The polymorphic nature of human Apo E gene encodes one of 3 common epsilon (ε) alleles (ε2, ε3, and ε4), reported to influence the risk of cardiovascular diseases. Structural basis of APOE4 involvement in CAD suggests that the intramolecular domain interactions to be a suitable target for therapeutic intervention. Identification of APOE4 modulators, targeted towards therapeutic candidates in CAD using Molecular Docking studies. Various classes of ligands including known drugs used in the treatment of CAD, fragment-based stabilizers and their similar structures and molecules with known bioactivity against APOE4 were screened for their binding affinity and further investigated for their interactions with APOE4. Computational studies show the benzyl amide derived structures to be useful candidates in modulation of APOE4. The protein–ligand binding affinities predicted in the study indicated receptor binding abilities of APOE4 that can lead to have interesting insights on structural conformity of APOE4 and its correlated functional aspects. Understanding modulation of APOE4 can pave ways to use it as biomarker for CAD as well as for its therapeutics. Further analysis of the variation of the docked protein structure, molecular dynamic simulation can be performed to generate a dynamic structure for binding analysis.
VL  - 7
IS  - 2
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Author Information

Lima Hazarika

Department of Biosciences, School of Life Sciences, Assam Don Bosco University, Sonapur, Assam, India
Supriyo Sen

Department of Biosciences, School of Life Sciences, Assam Don Bosco University, Sonapur, Assam, India
Akshaykumar Zawar

GeneSpectrum Life Sciences, Warje, Pune, India
Jitesh Doshi

BioInsight Solutions Private Limited, Kharghar, Navi Mumbai, India

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Lima Hazarika, Supriyo Sen, Akshaykumar Zawar, Jitesh Doshi. (2021). Identification of APOE4 Modulators, Targeted Therapeutic Candidates in Coronary Artery Disease, Using Molecular Docking Studies. Journal of Drug Design and Medicinal Chemistry, 7(2), 27-38. https://doi.org/10.11648/j.jddmc.20210702.11

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ACS Style

Lima Hazarika; Supriyo Sen; Akshaykumar Zawar; Jitesh Doshi. Identification of APOE4 Modulators, Targeted Therapeutic Candidates in Coronary Artery Disease, Using Molecular Docking Studies. J. Drug Des. Med. Chem. 2021, 7(2), 27-38. doi: 10.11648/j.jddmc.20210702.11

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AMA Style

Lima Hazarika, Supriyo Sen, Akshaykumar Zawar, Jitesh Doshi. Identification of APOE4 Modulators, Targeted Therapeutic Candidates in Coronary Artery Disease, Using Molecular Docking Studies. J Drug Des Med Chem. 2021;7(2):27-38. doi: 10.11648/j.jddmc.20210702.11

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@article{10.11648/j.jddmc.20210702.11,
  author = {Lima Hazarika and Supriyo Sen and Akshaykumar Zawar and Jitesh Doshi},
  title = {Identification of APOE4 Modulators, Targeted Therapeutic Candidates in Coronary Artery Disease, Using Molecular Docking Studies},
  journal = {Journal of Drug Design and Medicinal Chemistry},
  volume = {7},
  number = {2},
  pages = {27-38},
  doi = {10.11648/j.jddmc.20210702.11},
  url = {https://doi.org/10.11648/j.jddmc.20210702.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.jddmc.20210702.11},
  abstract = {Investigate the protein–ligand binding affinity and evaluate the receptor binding abilities of different classes of ligands for APOE4 through molecular docking studies. The polymorphic nature of human Apo E gene encodes one of 3 common epsilon (ε) alleles (ε2, ε3, and ε4), reported to influence the risk of cardiovascular diseases. Structural basis of APOE4 involvement in CAD suggests that the intramolecular domain interactions to be a suitable target for therapeutic intervention. Identification of APOE4 modulators, targeted towards therapeutic candidates in CAD using Molecular Docking studies. Various classes of ligands including known drugs used in the treatment of CAD, fragment-based stabilizers and their similar structures and molecules with known bioactivity against APOE4 were screened for their binding affinity and further investigated for their interactions with APOE4. Computational studies show the benzyl amide derived structures to be useful candidates in modulation of APOE4. The protein–ligand binding affinities predicted in the study indicated receptor binding abilities of APOE4 that can lead to have interesting insights on structural conformity of APOE4 and its correlated functional aspects. Understanding modulation of APOE4 can pave ways to use it as biomarker for CAD as well as for its therapeutics. Further analysis of the variation of the docked protein structure, molecular dynamic simulation can be performed to generate a dynamic structure for binding analysis.},
 year = {2021}
}

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TY  - JOUR
T1  - Identification of APOE4 Modulators, Targeted Therapeutic Candidates in Coronary Artery Disease, Using Molecular Docking Studies
AU  - Lima Hazarika
AU  - Supriyo Sen
AU  - Akshaykumar Zawar
AU  - Jitesh Doshi
Y1  - 2021/04/20
PY  - 2021
N1  - https://doi.org/10.11648/j.jddmc.20210702.11
DO  - 10.11648/j.jddmc.20210702.11
T2  - Journal of Drug Design and Medicinal Chemistry
JF  - Journal of Drug Design and Medicinal Chemistry
JO  - Journal of Drug Design and Medicinal Chemistry
SP  - 27
EP  - 38
PB  - Science Publishing Group
SN  - 2472-3576
UR  - https://doi.org/10.11648/j.jddmc.20210702.11
AB  - Investigate the protein–ligand binding affinity and evaluate the receptor binding abilities of different classes of ligands for APOE4 through molecular docking studies. The polymorphic nature of human Apo E gene encodes one of 3 common epsilon (ε) alleles (ε2, ε3, and ε4), reported to influence the risk of cardiovascular diseases. Structural basis of APOE4 involvement in CAD suggests that the intramolecular domain interactions to be a suitable target for therapeutic intervention. Identification of APOE4 modulators, targeted towards therapeutic candidates in CAD using Molecular Docking studies. Various classes of ligands including known drugs used in the treatment of CAD, fragment-based stabilizers and their similar structures and molecules with known bioactivity against APOE4 were screened for their binding affinity and further investigated for their interactions with APOE4. Computational studies show the benzyl amide derived structures to be useful candidates in modulation of APOE4. The protein–ligand binding affinities predicted in the study indicated receptor binding abilities of APOE4 that can lead to have interesting insights on structural conformity of APOE4 and its correlated functional aspects. Understanding modulation of APOE4 can pave ways to use it as biomarker for CAD as well as for its therapeutics. Further analysis of the variation of the docked protein structure, molecular dynamic simulation can be performed to generate a dynamic structure for binding analysis.
VL  - 7
IS  - 2
ER  -

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