Article ; Online: Identifying compounds that prevent the binding of the SARS-CoV-2 S-protein to ACE2.
Computers in biology and medicine
2021 Volume 136, Page(s) 104719
Abstract: We investigated compounds selected by molecular docking to identify a specific treatment for COVID-19 that decreases the interaction between angiotensin-converting enzyme 2 (ACE2) and the receptor-binding domain (RBD) of SARS-CoV-2. Five compounds that ... ...
Abstract | We investigated compounds selected by molecular docking to identify a specific treatment for COVID-19 that decreases the interaction between angiotensin-converting enzyme 2 (ACE2) and the receptor-binding domain (RBD) of SARS-CoV-2. Five compounds that interact with ACE2 amino acids Gln24, Asp30, His34, Tyr41, Gln42, Met82, Lys353, and Arg357 were evaluated using specific binding assays for their effects on the interaction between ACE2 with RBD. The compound labeled ED demonstrated favorable ACE2-binding, with an IC |
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MeSH term(s) | Angiotensin-Converting Enzyme 2/chemistry ; Antiviral Agents/pharmacology ; Binding Sites ; COVID-19/drug therapy ; Humans ; Molecular Docking Simulation ; Protein Binding ; SARS-CoV-2 ; Spike Glycoprotein, Coronavirus/antagonists & inhibitors |
Chemical Substances | Antiviral Agents ; Spike Glycoprotein, Coronavirus ; spike protein, SARS-CoV-2 ; ACE2 protein, human (EC 3.4.17.23) ; Angiotensin-Converting Enzyme 2 (EC 3.4.17.23) |
Language | English |
Publishing date | 2021-07-31 |
Publishing country | United States |
Document type | Journal Article ; Research Support, Non-U.S. Gov't |
ZDB-ID | 127557-4 |
ISSN | 1879-0534 ; 0010-4825 |
ISSN (online) | 1879-0534 |
ISSN | 0010-4825 |
DOI | 10.1016/j.compbiomed.2021.104719 |
Database | MEDical Literature Analysis and Retrieval System OnLINE |
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