SrasV1, PubMed, Checkpoint, bibRecord, 002A10

Structure-based discovery of a novel angiotensin-converting enzyme 2 inhibitor.

Identifieur interne : 002A10 ( PubMed/Checkpoint ); précédent : 002A09; suivant : 002A11

Structure-based discovery of a novel angiotensin-converting enzyme 2 inhibitor.

Auteurs : Matthew J. Huentelman [États-Unis] ; Jasenka Zubcevic ; Jose A. Hernández Prada ; Xiaodong Xiao ; Dimiter S. Dimitrov ; Mohan K. Raizada ; David A. Ostrov

Source :

Hypertension (Dallas, Tex. : 1979) [ 1524-4563 ] ; 2004.

RBID : pubmed:15492138

Descripteurs français

English descriptors

KwdEn :
- Carboxypeptidases (antagonists & inhibitors), Drug Design, Humans, Hypertension, Ligands, Membrane Glycoproteins (antagonists & inhibitors), Peptidyl-Dipeptidase A, Protein Binding, Protein Conformation, Recombinant Proteins, SARS Virus, Severe Acute Respiratory Syndrome, Spike Glycoprotein, Coronavirus, Structure-Activity Relationship, Transfection, Viral Envelope Proteins (antagonists & inhibitors).
MESH :
- chemical , antagonists & inhibitors : Carboxypeptidases, Membrane Glycoproteins, Viral Envelope Proteins.
- Drug Design, Humans, Hypertension, Ligands, Peptidyl-Dipeptidase A, Protein Binding, Protein Conformation, Recombinant Proteins, SARS Virus, Severe Acute Respiratory Syndrome, Spike Glycoprotein, Coronavirus, Structure-Activity Relationship, Transfection.

Abstract

Angiotensin-converting enzyme 2 (ACE2) is considered an important therapeutic target for controlling cardiovascular diseases and severe acute respiratory syndrome (SARS) outbreaks. Recently solved high-resolution crystal structures of the apo-bound and inhibitor-bound forms of ACE2 have provided the basis for a novel molecular docking approach in an attempt to identify ACE2 inhibitors and compounds that block SARS coronavirus spike protein-mediated cell fusion. In this study, approximately 140 000 small molecules were screened by in silico molecular docking. In this structure-activity relation study, the molecules with the highest predicted binding scores were identified and assayed for ACE2 enzymatic inhibitory activity and for their ability to inhibit SARS coronavirus spike protein-mediated cell fusion. This approach identified N-(2-aminoethyl)-1 aziridine-ethanamine as a novel ACE2 inhibitor that also is effective in blocking the SARS coronavirus spike protein-mediated cell fusion. Thus, the molecular docking approach resulting in the inhibitory capacity of N-(2-aminoethyl)-1 aziridine-ethanamine provides an attractive small molecule lead compound on which the development of more effective therapeutic agents could be developed to modulate hypertension and for controlling SARS infections.

DOI: 10.1161/01.HYP.0000146120.29648.36
PubMed: 15492138

Affiliations:

États-Unis

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pubmed:15492138

Le document en format XML

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<author><name sortKey="Huentelman, Matthew J" sort="Huentelman, Matthew J" uniqKey="Huentelman M" first="Matthew J" last="Huentelman">Matthew J. Huentelman</name>
<affiliation wicri:level="1"><nlm:affiliation>Department of Physiology and Functional Genomics, College of Medicine, University of Florida, Gainesville, Fla 32610, USA.</nlm:affiliation>
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<wicri:regionArea>Department of Physiology and Functional Genomics, College of Medicine, University of Florida, Gainesville, Fla 32610</wicri:regionArea>
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<author><name sortKey="Zubcevic, Jasenka" sort="Zubcevic, Jasenka" uniqKey="Zubcevic J" first="Jasenka" last="Zubcevic">Jasenka Zubcevic</name>
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<author><name sortKey="Dimitrov, Dimiter S" sort="Dimitrov, Dimiter S" uniqKey="Dimitrov D" first="Dimiter S" last="Dimitrov">Dimiter S. Dimitrov</name>
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<author><name sortKey="Raizada, Mohan K" sort="Raizada, Mohan K" uniqKey="Raizada M" first="Mohan K" last="Raizada">Mohan K. Raizada</name>
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<term>Hypertension</term>
<term>Ligands</term>
<term>Membrane Glycoproteins (antagonists & inhibitors)</term>
<term>Peptidyl-Dipeptidase A</term>
<term>Protein Binding</term>
<term>Protein Conformation</term>
<term>Recombinant Proteins</term>
<term>SARS Virus</term>
<term>Severe Acute Respiratory Syndrome</term>
<term>Spike Glycoprotein, Coronavirus</term>
<term>Structure-Activity Relationship</term>
<term>Transfection</term>
<term>Viral Envelope Proteins (antagonists & inhibitors)</term>
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<keywords scheme="KwdFr" xml:lang="fr"><term>Carboxypeptidases (antagonistes et inhibiteurs)</term>
<term>Conception de médicament</term>
<term>Conformation des protéines</term>
<term>Glycoprotéine de spicule des coronavirus</term>
<term>Glycoprotéines membranaires (antagonistes et inhibiteurs)</term>
<term>Humains</term>
<term>Hypertension artérielle</term>
<term>Liaison aux protéines</term>
<term>Ligands</term>
<term>Peptidyl-Dipeptidase A</term>
<term>Protéines de l'enveloppe virale (antagonistes et inhibiteurs)</term>
<term>Protéines recombinantes</term>
<term>Relation structure-activité</term>
<term>Syndrome respiratoire aigu sévère</term>
<term>Transfection</term>
<term>Virus du SRAS</term>
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<keywords scheme="MESH" type="chemical" qualifier="antagonists & inhibitors" xml:lang="en"><term>Carboxypeptidases</term>
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<term>Humans</term>
<term>Hypertension</term>
<term>Ligands</term>
<term>Peptidyl-Dipeptidase A</term>
<term>Protein Binding</term>
<term>Protein Conformation</term>
<term>Recombinant Proteins</term>
<term>SARS Virus</term>
<term>Severe Acute Respiratory Syndrome</term>
<term>Spike Glycoprotein, Coronavirus</term>
<term>Structure-Activity Relationship</term>
<term>Transfection</term>
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<term>Conformation des protéines</term>
<term>Glycoprotéine de spicule des coronavirus</term>
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<term>Hypertension artérielle</term>
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<term>Protéines recombinantes</term>
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<front><div type="abstract" xml:lang="en">Angiotensin-converting enzyme 2 (ACE2) is considered an important therapeutic target for controlling cardiovascular diseases and severe acute respiratory syndrome (SARS) outbreaks. Recently solved high-resolution crystal structures of the apo-bound and inhibitor-bound forms of ACE2 have provided the basis for a novel molecular docking approach in an attempt to identify ACE2 inhibitors and compounds that block SARS coronavirus spike protein-mediated cell fusion. In this study, approximately 140 000 small molecules were screened by in silico molecular docking. In this structure-activity relation study, the molecules with the highest predicted binding scores were identified and assayed for ACE2 enzymatic inhibitory activity and for their ability to inhibit SARS coronavirus spike protein-mediated cell fusion. This approach identified N-(2-aminoethyl)-1 aziridine-ethanamine as a novel ACE2 inhibitor that also is effective in blocking the SARS coronavirus spike protein-mediated cell fusion. Thus, the molecular docking approach resulting in the inhibitory capacity of N-(2-aminoethyl)-1 aziridine-ethanamine provides an attractive small molecule lead compound on which the development of more effective therapeutic agents could be developed to modulate hypertension and for controlling SARS infections.</div>
</front>
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<DateCompleted><Year>2005</Year>
<Month>06</Month>
<Day>27</Day>
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<DateRevised><Year>2020</Year>
<Month>04</Month>
<Day>15</Day>
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<Month>Dec</Month>
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<Title>Hypertension (Dallas, Tex. : 1979)</Title>
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<Abstract><AbstractText>Angiotensin-converting enzyme 2 (ACE2) is considered an important therapeutic target for controlling cardiovascular diseases and severe acute respiratory syndrome (SARS) outbreaks. Recently solved high-resolution crystal structures of the apo-bound and inhibitor-bound forms of ACE2 have provided the basis for a novel molecular docking approach in an attempt to identify ACE2 inhibitors and compounds that block SARS coronavirus spike protein-mediated cell fusion. In this study, approximately 140 000 small molecules were screened by in silico molecular docking. In this structure-activity relation study, the molecules with the highest predicted binding scores were identified and assayed for ACE2 enzymatic inhibitory activity and for their ability to inhibit SARS coronavirus spike protein-mediated cell fusion. This approach identified N-(2-aminoethyl)-1 aziridine-ethanamine as a novel ACE2 inhibitor that also is effective in blocking the SARS coronavirus spike protein-mediated cell fusion. Thus, the molecular docking approach resulting in the inhibitory capacity of N-(2-aminoethyl)-1 aziridine-ethanamine provides an attractive small molecule lead compound on which the development of more effective therapeutic agents could be developed to modulate hypertension and for controlling SARS infections.</AbstractText>
</Abstract>
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<name sortKey="Raizada, Mohan K" sort="Raizada, Mohan K" uniqKey="Raizada M" first="Mohan K" last="Raizada">Mohan K. Raizada</name>
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<name sortKey="Zubcevic, Jasenka" sort="Zubcevic, Jasenka" uniqKey="Zubcevic J" first="Jasenka" last="Zubcevic">Jasenka Zubcevic</name>
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<country name="États-Unis"><noRegion><name sortKey="Huentelman, Matthew J" sort="Huentelman, Matthew J" uniqKey="Huentelman M" first="Matthew J" last="Huentelman">Matthew J. Huentelman</name>
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Structure-based discovery of a novel angiotensin-converting enzyme 2 inhibitor.

Structure-based discovery of a novel angiotensin-converting enzyme 2 inhibitor.

Source :

Descripteurs français

English descriptors

Abstract

Links toward previous steps (curation, corpus...)

Links to Exploration step

Le document en format XML

Pour manipuler ce document sous Unix (Dilib)

Pour mettre un lien sur cette page dans le réseau Wicri

Pour générer des pages wiki