Virtual screening and repurposing of FDA approved drugs against COVID-19 main protease.
Identifieur interne : 002706 ( Ncbi/Merge ); précédent : 002705; suivant : 002707Virtual screening and repurposing of FDA approved drugs against COVID-19 main protease.
Auteurs : Mahmoud Kandeel [Égypte] ; Mohammed Al-Nazawi [Arabie saoudite]Source :
- Life sciences [ 1879-0631 ] ; 2020.
Abstract
In December 2019, the Coronavirus disease-2019 (COVID-19) virus has emerged in Wuhan, China. In this research, the first resolved COVID-19 crystal structure (main protease) was targeted in a virtual screening study by of FDA approved drugs dataset. In addition, a knowledge gap in relations of COVID-19 with the previously known fatal Coronaviruses (CoVs) epidemics, SARS and MERS CoVs, was covered by investigation of sequence statistics and phylogenetics.
DOI: 10.1016/j.lfs.2020.117627
PubMed: 32251634
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Electronic address: mkandeel@kfu.edu.sa.</nlm:affiliation><country xml:lang="fr">Égypte</country><wicri:regionArea>Department of Biomedical Sciences, College of Veterinary Medicine, King Faisal University, Al-hofuf, 31982, Al-ahsa, Saudi Arabia; Department of Pharmacology, Faculty of Veterinary Medicine, Kafrelshikh University, Kafrelshikh 33516</wicri:regionArea><wicri:noRegion>Kafrelshikh 33516</wicri:noRegion></affiliation></author><author><name sortKey="Al Nazawi, Mohammed" sort="Al Nazawi, Mohammed" uniqKey="Al Nazawi M" first="Mohammed" last="Al-Nazawi">Mohammed Al-Nazawi</name><affiliation wicri:level="1"><nlm:affiliation>Department of Biomedical Sciences, College of Veterinary Medicine, King Faisal University, Al-hofuf, 31982, Al-ahsa, Saudi Arabia.</nlm:affiliation><country xml:lang="fr">Arabie saoudite</country><wicri:regionArea>Department of Biomedical Sciences, College of Veterinary Medicine, King Faisal University, Al-hofuf, 31982, Al-ahsa</wicri:regionArea><wicri:noRegion>Al-ahsa</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PubMed</idno><date when="2020">2020</date><idno type="RBID">pubmed:32251634</idno><idno type="pmid">32251634</idno><idno type="doi">10.1016/j.lfs.2020.117627</idno><idno type="wicri:Area/PubMed/Corpus">000083</idno><idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Corpus" wicri:corpus="PubMed">000083</idno><idno type="wicri:Area/PubMed/Curation">000083</idno><idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Curation">000083</idno><idno type="wicri:Area/PubMed/Checkpoint">000026</idno><idno type="wicri:explorRef" wicri:stream="Checkpoint" wicri:step="PubMed">000026</idno><idno type="wicri:Area/Ncbi/Merge">002706</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en">Virtual screening and repurposing of FDA approved drugs against COVID-19 main protease.</title><author><name sortKey="Kandeel, Mahmoud" sort="Kandeel, Mahmoud" uniqKey="Kandeel M" first="Mahmoud" last="Kandeel">Mahmoud Kandeel</name><affiliation wicri:level="1"><nlm:affiliation>Department of Biomedical Sciences, College of Veterinary Medicine, King Faisal University, Al-hofuf, 31982, Al-ahsa, Saudi Arabia; Department of Pharmacology, Faculty of Veterinary Medicine, Kafrelshikh University, Kafrelshikh 33516, Egypt. Electronic address: mkandeel@kfu.edu.sa.</nlm:affiliation><country xml:lang="fr">Égypte</country><wicri:regionArea>Department of Biomedical Sciences, College of Veterinary Medicine, King Faisal University, Al-hofuf, 31982, Al-ahsa, Saudi Arabia; Department of Pharmacology, Faculty of Veterinary Medicine, Kafrelshikh University, Kafrelshikh 33516</wicri:regionArea><wicri:noRegion>Kafrelshikh 33516</wicri:noRegion></affiliation></author><author><name sortKey="Al Nazawi, Mohammed" sort="Al Nazawi, Mohammed" uniqKey="Al Nazawi M" first="Mohammed" last="Al-Nazawi">Mohammed Al-Nazawi</name><affiliation wicri:level="1"><nlm:affiliation>Department of Biomedical Sciences, College of Veterinary Medicine, King Faisal University, Al-hofuf, 31982, Al-ahsa, Saudi Arabia.</nlm:affiliation><country xml:lang="fr">Arabie saoudite</country><wicri:regionArea>Department of Biomedical Sciences, College of Veterinary Medicine, King Faisal University, Al-hofuf, 31982, Al-ahsa</wicri:regionArea><wicri:noRegion>Al-ahsa</wicri:noRegion></affiliation></author></analytic><series><title level="j">Life sciences</title><idno type="eISSN">1879-0631</idno><imprint><date when="2020" type="published">2020</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">In December 2019, the Coronavirus disease-2019 (COVID-19) virus has emerged in Wuhan, China. In this research, the first resolved COVID-19 crystal structure (main protease) was targeted in a virtual screening study by of FDA approved drugs dataset. In addition, a knowledge gap in relations of COVID-19 with the previously known fatal Coronaviruses (CoVs) epidemics, SARS and MERS CoVs, was covered by investigation of sequence statistics and phylogenetics.</div></front></TEI><pubmed><MedlineCitation Status="Publisher" Owner="NLM"><PMID Version="1">32251634</PMID><DateRevised><Year>2020</Year><Month>04</Month><Day>17</Day></DateRevised><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1879-0631</ISSN><JournalIssue CitedMedium="Internet"><Volume>251</Volume><PubDate><Year>2020</Year><Month>Apr</Month><Day>03</Day></PubDate></JournalIssue><Title>Life sciences</Title><ISOAbbreviation>Life Sci.</ISOAbbreviation></Journal><ArticleTitle>Virtual screening and repurposing of FDA approved drugs against COVID-19 main protease.</ArticleTitle><Pagination><MedlinePgn>117627</MedlinePgn></Pagination><ELocationID EIdType="pii" ValidYN="Y">S0024-3205(20)30375-1</ELocationID><ELocationID EIdType="doi" ValidYN="Y">10.1016/j.lfs.2020.117627</ELocationID><Abstract><AbstractText Label="AIMS" NlmCategory="OBJECTIVE">In December 2019, the Coronavirus disease-2019 (COVID-19) virus has emerged in Wuhan, China. In this research, the first resolved COVID-19 crystal structure (main protease) was targeted in a virtual screening study by of FDA approved drugs dataset. In addition, a knowledge gap in relations of COVID-19 with the previously known fatal Coronaviruses (CoVs) epidemics, SARS and MERS CoVs, was covered by investigation of sequence statistics and phylogenetics.</AbstractText><AbstractText Label="MATERIALS AND METHODS" NlmCategory="METHODS">Molecular modeling, virtual screening, docking, sequence comparison statistics and phylogenetics of the COVID-19 main protease were investigated.</AbstractText><AbstractText Label="KEY FINDINGS" NlmCategory="RESULTS">COVID-19 Mpro formed a phylogenetic group with SARS CoV that was distant from MERS CoV. The identity% was 96.061 and 51.61 for COVID-19/SARS and COVID-19/MERS CoV sequence comparisons, respectively. The top 20 drugs in the virtual screening studies comprised a broad-spectrum antiviral (ribavirin), anti-hepatitis B virus (telbivudine), two vitamins (vitamin B12 and nicotinamide) and other miscellaneous systemically acting drugs. Of special interest, ribavirin had been used in treating cases of SARS CoV.</AbstractText><AbstractText Label="SIGNIFICANCE" NlmCategory="CONCLUSIONS">The present study provided a comprehensive targeting of the first resolved COVID+19 structure of Mpro and found a suitable save drugs for repurposing against the viral Mpro. Ribavirin, telbivudine, vitamin B12 and nicotinamide can be combined and used for COVID treatment. This initiative relocates already marketed and approved safe drugs for potential use in COVID-treatment.</AbstractText><CopyrightInformation>Copyright © 2020 Elsevier Inc. All rights reserved.</CopyrightInformation></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Kandeel</LastName><ForeName>Mahmoud</ForeName><Initials>M</Initials><AffiliationInfo><Affiliation>Department of Biomedical Sciences, College of Veterinary Medicine, King Faisal University, Al-hofuf, 31982, Al-ahsa, Saudi Arabia; Department of Pharmacology, Faculty of Veterinary Medicine, Kafrelshikh University, Kafrelshikh 33516, Egypt. Electronic address: mkandeel@kfu.edu.sa.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Al-Nazawi</LastName><ForeName>Mohammed</ForeName><Initials>M</Initials><AffiliationInfo><Affiliation>Department of Biomedical Sciences, College of Veterinary Medicine, King Faisal University, Al-hofuf, 31982, Al-ahsa, Saudi Arabia.</Affiliation></AffiliationInfo></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2020</Year><Month>04</Month><Day>03</Day></ArticleDate></Article><MedlineJournalInfo><Country>Netherlands</Country><MedlineTA>Life Sci</MedlineTA><NlmUniqueID>0375521</NlmUniqueID><ISSNLinking>0024-3205</ISSNLinking></MedlineJournalInfo><CitationSubset>IM</CitationSubset><KeywordList Owner="NOTNLM"><Keyword MajorTopicYN="N">2019-Novel Coronavirus</Keyword><Keyword MajorTopicYN="N">COVID-19, 2019-nCoV</Keyword><Keyword MajorTopicYN="N">Main protease</Keyword><Keyword MajorTopicYN="N">Molecular modeling</Keyword><Keyword MajorTopicYN="N">Wuhan Coronavirus</Keyword></KeywordList><CoiStatement>Declaration of competing interest The authors declare no conflict of interest.</CoiStatement></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="received"><Year>2020</Year><Month>02</Month><Day>25</Day></PubMedPubDate><PubMedPubDate PubStatus="revised"><Year>2020</Year><Month>03</Month><Day>27</Day></PubMedPubDate><PubMedPubDate PubStatus="accepted"><Year>2020</Year><Month>03</Month><Day>30</Day></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2020</Year><Month>4</Month><Day>7</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2020</Year><Month>4</Month><Day>7</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="entrez"><Year>2020</Year><Month>4</Month><Day>7</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate></History><PublicationStatus>aheadofprint</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">32251634</ArticleId><ArticleId IdType="pii">S0024-3205(20)30375-1</ArticleId><ArticleId IdType="doi">10.1016/j.lfs.2020.117627</ArticleId></ArticleIdList></PubmedData></pubmed><affiliations><list><country><li>Arabie saoudite</li><li>Égypte</li></country></list><tree><country name="Égypte"><noRegion><name sortKey="Kandeel, Mahmoud" sort="Kandeel, Mahmoud" uniqKey="Kandeel M" first="Mahmoud" last="Kandeel">Mahmoud Kandeel</name></noRegion></country><country name="Arabie saoudite"><noRegion><name sortKey="Al Nazawi, Mohammed" sort="Al Nazawi, Mohammed" uniqKey="Al Nazawi M" first="Mohammed" last="Al-Nazawi">Mohammed Al-Nazawi</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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