Quantitative structure-activity relationship and molecular docking revealed a potency of anti-hepatitis C virus drugs against human corona viruses.
Identifieur interne : 000D81 ( Main/Exploration ); précédent : 000D80; suivant : 000D82Quantitative structure-activity relationship and molecular docking revealed a potency of anti-hepatitis C virus drugs against human corona viruses.
Auteurs : Abdo A. Elfiky [Égypte] ; Samah M. Mahdy [Égypte] ; Wael M. Elshemey [Égypte]Source :
- Journal of medical virology [ 1096-9071 ] ; 2017.
Descripteurs français
- KwdFr :
- MESH :
- antagonistes et inhibiteurs : DNA-directed RNA polymerases.
- enzymologie : Virus du SRAS.
- pharmacologie : Antiviraux.
- Relation quantitative structure-activité, Repositionnement des médicaments, Simulation de docking moléculaire, Virus du SRAS, Évaluation préclinique de médicament.
English descriptors
- KwdEn :
- MESH :
- chemical , antagonists & inhibitors : DNA-Directed RNA Polymerases.
- chemical , pharmacology : Antiviral Agents.
- drug effects : SARS Virus.
- enzymology : SARS Virus.
- Drug Evaluation, Preclinical, Drug Repositioning, Molecular Docking Simulation, Quantitative Structure-Activity Relationship.
Abstract
A number of human coronaviruses (HCoVs) were reported in the last and present centuries. Some outbreaks of which (eg, SARS and MERS CoVs) caused the mortality of hundreds of people worldwide. The problem of finding a potent drug against HCoV strains lies in the inability of finding a drug that stops the viral replication through inhibiting its important proteins. In spite of its limited efficacy and potential side effects, Ribavirin is extensively used as a first choice against HCoVs. Therefore, scientists reverted towards the investigation of different drugs that can more specifically target proteins. In this study, four anti-HCV drugs (one approved by FDA and others under clinical trials) are tested against HCoV polymerases. Quantitative Structure-Activity Relationship (QSAR) and molecular docking are both used to compare the performance of the selected nucleotide inhibitors to their parent nucleotides and Ribavirin. Both QSAR and molecular docking showed that IDX-184 is superior compared to Ribavirin against MERS CoV, a result that was also reported for HCV. MK-0608 showed a performance that is comparable to Ribavirin. We strongly suggest an in vitro study on the potency of these two drugs against MERS CoV.
DOI: 10.1002/jmv.24736
PubMed: 27864902
Affiliations:
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Elshemey</name><affiliation wicri:level="1"><nlm:affiliation>Faculty of Science, Department of Biophysics, Cairo University, Giza, Egypt.</nlm:affiliation><country xml:lang="fr">Égypte</country><wicri:regionArea>Faculty of Science, Department of Biophysics, Cairo University, Giza</wicri:regionArea><wicri:noRegion>Giza</wicri:noRegion></affiliation></author></analytic><series><title level="j">Journal of medical virology</title><idno type="eISSN">1096-9071</idno><imprint><date when="2017" type="published">2017</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Antiviral Agents (pharmacology)</term><term>DNA-Directed RNA Polymerases (antagonists & inhibitors)</term><term>Drug Evaluation, Preclinical</term><term>Drug Repositioning</term><term>Molecular Docking Simulation</term><term>Quantitative Structure-Activity Relationship</term><term>SARS Virus (drug effects)</term><term>SARS Virus (enzymology)</term></keywords><keywords scheme="KwdFr" xml:lang="fr"><term>Antiviraux (pharmacologie)</term><term>DNA-directed RNA polymerases (antagonistes et inhibiteurs)</term><term>Relation quantitative structure-activité</term><term>Repositionnement des médicaments</term><term>Simulation de docking moléculaire</term><term>Virus du SRAS ()</term><term>Virus du SRAS (enzymologie)</term><term>Évaluation préclinique de médicament</term></keywords><keywords scheme="MESH" type="chemical" qualifier="antagonists & inhibitors" xml:lang="en"><term>DNA-Directed RNA Polymerases</term></keywords><keywords scheme="MESH" type="chemical" qualifier="pharmacology" xml:lang="en"><term>Antiviral Agents</term></keywords><keywords scheme="MESH" qualifier="antagonistes et inhibiteurs" xml:lang="fr"><term>DNA-directed RNA polymerases</term></keywords><keywords scheme="MESH" qualifier="drug effects" xml:lang="en"><term>SARS Virus</term></keywords><keywords scheme="MESH" qualifier="enzymologie" xml:lang="fr"><term>Virus du SRAS</term></keywords><keywords scheme="MESH" qualifier="enzymology" xml:lang="en"><term>SARS Virus</term></keywords><keywords scheme="MESH" qualifier="pharmacologie" xml:lang="fr"><term>Antiviraux</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Drug Evaluation, Preclinical</term><term>Drug Repositioning</term><term>Molecular Docking Simulation</term><term>Quantitative Structure-Activity Relationship</term></keywords><keywords scheme="MESH" xml:lang="fr"><term>Relation quantitative structure-activité</term><term>Repositionnement des médicaments</term><term>Simulation de docking moléculaire</term><term>Virus du SRAS</term><term>Évaluation préclinique de médicament</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">A number of human coronaviruses (HCoVs) were reported in the last and present centuries. Some outbreaks of which (eg, SARS and MERS CoVs) caused the mortality of hundreds of people worldwide. The problem of finding a potent drug against HCoV strains lies in the inability of finding a drug that stops the viral replication through inhibiting its important proteins. In spite of its limited efficacy and potential side effects, Ribavirin is extensively used as a first choice against HCoVs. Therefore, scientists reverted towards the investigation of different drugs that can more specifically target proteins. In this study, four anti-HCV drugs (one approved by FDA and others under clinical trials) are tested against HCoV polymerases. Quantitative Structure-Activity Relationship (QSAR) and molecular docking are both used to compare the performance of the selected nucleotide inhibitors to their parent nucleotides and Ribavirin. Both QSAR and molecular docking showed that IDX-184 is superior compared to Ribavirin against MERS CoV, a result that was also reported for HCV. MK-0608 showed a performance that is comparable to Ribavirin. We strongly suggest an in vitro study on the potency of these two drugs against MERS CoV.</div></front></TEI><affiliations><list><country><li>Égypte</li></country></list><tree><country name="Égypte"><noRegion><name sortKey="Elfiky, Abdo A" sort="Elfiky, Abdo A" uniqKey="Elfiky A" first="Abdo A" last="Elfiky">Abdo A. Elfiky</name></noRegion><name sortKey="Elshemey, Wael M" sort="Elshemey, Wael M" uniqKey="Elshemey W" first="Wael M" last="Elshemey">Wael M. Elshemey</name><name sortKey="Mahdy, Samah M" sort="Mahdy, Samah M" uniqKey="Mahdy S" first="Samah M" last="Mahdy">Samah M. Mahdy</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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