Discovery of unsymmetrical aromatic disulfides as novel inhibitors of SARS-CoV main protease: Chemical synthesis, biological evaluation, molecular docking and 3D-QSAR study.
Identifieur interne : 000B13 ( PubMed/Corpus ); précédent : 000B12; suivant : 000B14Discovery of unsymmetrical aromatic disulfides as novel inhibitors of SARS-CoV main protease: Chemical synthesis, biological evaluation, molecular docking and 3D-QSAR study.
Auteurs : Li Wang ; Bo-Bo Bao ; Guo-Qing Song ; Cheng Chen ; Xu-Meng Zhang ; Wei Lu ; Zefang Wang ; Yan Cai ; Shuang Li ; Sheng Fu ; Fu-Hang Song ; Haitao Yang ; Jian-Guo WangSource :
- European journal of medicinal chemistry [ 1768-3254 ] ; 2017.
English descriptors
- KwdEn :
- Antiviral Agents (chemical synthesis), Antiviral Agents (chemistry), Antiviral Agents (pharmacology), Cysteine Endopeptidases (metabolism), Disulfides (chemical synthesis), Disulfides (chemistry), Disulfides (pharmacology), Dose-Response Relationship, Drug, Drug Discovery, Hydrocarbons, Aromatic (chemical synthesis), Hydrocarbons, Aromatic (chemistry), Hydrocarbons, Aromatic (pharmacology), Microbial Sensitivity Tests, Molecular Docking Simulation, Molecular Structure, Protease Inhibitors (chemical synthesis), Protease Inhibitors (chemistry), Protease Inhibitors (pharmacology), Quantitative Structure-Activity Relationship, SARS Virus (drug effects), SARS Virus (enzymology), Viral Proteins (antagonists & inhibitors), Viral Proteins (metabolism).
- MESH :
- chemical , antagonists & inhibitors : Viral Proteins.
- chemical , chemical synthesis : Antiviral Agents, Disulfides, Hydrocarbons, Aromatic, Protease Inhibitors.
- chemical , chemistry : Antiviral Agents, Disulfides, Hydrocarbons, Aromatic, Protease Inhibitors.
- chemical , metabolism : Cysteine Endopeptidases, Viral Proteins.
- chemical , pharmacology : Antiviral Agents, Disulfides, Hydrocarbons, Aromatic, Protease Inhibitors.
- drug effects : SARS Virus.
- enzymology : SARS Virus.
- Dose-Response Relationship, Drug, Drug Discovery, Microbial Sensitivity Tests, Molecular Docking Simulation, Molecular Structure, Quantitative Structure-Activity Relationship.
Abstract
The worldwide outbreak of severe acute respiratory syndrome (SARS) in 2003 had caused a high rate of mortality. Main protease (Mpro) of SARS-associated coronavirus (SARS-CoV) is an important target to discover pharmaceutical compounds for the therapy of this life-threatening disease. During the course of screening new anti-SARS agents, we have identified that a series of unsymmetrical aromatic disulfides inhibited SARS-CoV Mpro significantly for the first time. Herein, 40 novel unsymmetrical aromatic disulfides were synthesized chemically and their biological activities were evaluated in vitro against SARS-CoV Mpro. These novel compounds displayed excellent IC50 data in the range of 0.516-5.954 μM. Preliminary studies indicated that these disulfides are reversible and mpetitive inhibitors. A possible binding mode was generated via molecular docking simulation and a comparative field analysis (CoMFA) model was constructed to understand the structure-activity relationships. The present research therefore has provided some meaningful guidance to design and identify anti-SARS drugs with totally new chemical structures.
DOI: 10.1016/j.ejmech.2017.05.045
PubMed: 28624700
Links to Exploration step
pubmed:28624700Le document en format XML
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<term>Molecular Docking Simulation</term>
<term>Molecular Structure</term>
<term>Protease Inhibitors (chemical synthesis)</term>
<term>Protease Inhibitors (chemistry)</term>
<term>Protease Inhibitors (pharmacology)</term>
<term>Quantitative Structure-Activity Relationship</term>
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<front><div type="abstract" xml:lang="en">The worldwide outbreak of severe acute respiratory syndrome (SARS) in 2003 had caused a high rate of mortality. Main protease (M<sup>pro</sup>
) of SARS-associated coronavirus (SARS-CoV) is an important target to discover pharmaceutical compounds for the therapy of this life-threatening disease. During the course of screening new anti-SARS agents, we have identified that a series of unsymmetrical aromatic disulfides inhibited SARS-CoV M<sup>pro</sup>
significantly for the first time. Herein, 40 novel unsymmetrical aromatic disulfides were synthesized chemically and their biological activities were evaluated in vitro against SARS-CoV M<sup>pro</sup>
. These novel compounds displayed excellent IC<sub>50</sub>
data in the range of 0.516-5.954 μM. Preliminary studies indicated that these disulfides are reversible and mpetitive inhibitors. A possible binding mode was generated via molecular docking simulation and a comparative field analysis (CoMFA) model was constructed to understand the structure-activity relationships. The present research therefore has provided some meaningful guidance to design and identify anti-SARS drugs with totally new chemical structures.</div>
</front>
</TEI>
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<DateRevised><Year>2020</Year>
<Month>04</Month>
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<Title>European journal of medicinal chemistry</Title>
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<ArticleTitle>Discovery of unsymmetrical aromatic disulfides as novel inhibitors of SARS-CoV main protease: Chemical synthesis, biological evaluation, molecular docking and 3D-QSAR study.</ArticleTitle>
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<Abstract><AbstractText>The worldwide outbreak of severe acute respiratory syndrome (SARS) in 2003 had caused a high rate of mortality. Main protease (M<sup>pro</sup>
) of SARS-associated coronavirus (SARS-CoV) is an important target to discover pharmaceutical compounds for the therapy of this life-threatening disease. During the course of screening new anti-SARS agents, we have identified that a series of unsymmetrical aromatic disulfides inhibited SARS-CoV M<sup>pro</sup>
significantly for the first time. Herein, 40 novel unsymmetrical aromatic disulfides were synthesized chemically and their biological activities were evaluated in vitro against SARS-CoV M<sup>pro</sup>
. These novel compounds displayed excellent IC<sub>50</sub>
data in the range of 0.516-5.954 μM. Preliminary studies indicated that these disulfides are reversible and mpetitive inhibitors. A possible binding mode was generated via molecular docking simulation and a comparative field analysis (CoMFA) model was constructed to understand the structure-activity relationships. The present research therefore has provided some meaningful guidance to design and identify anti-SARS drugs with totally new chemical structures.</AbstractText>
<CopyrightInformation>Copyright © 2017 Elsevier Masson SAS. All rights reserved.</CopyrightInformation>
</Abstract>
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<ForeName>Li</ForeName>
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