A search for medications to treat COVID-19 via in silico molecular docking models of the SARS-CoV-2 spike glycoprotein and 3CL protease
Identifieur interne : 003C84 ( Ncbi/Merge ); précédent : 003C83; suivant : 003C85A search for medications to treat COVID-19 via in silico molecular docking models of the SARS-CoV-2 spike glycoprotein and 3CL protease
Auteurs : Donald C. Hall ; Hai-Feng JiSource :
- Travel Medicine and Infectious Disease [ 1477-8939 ] ; 2020.
Abstract
The COVID-19 has now been declared a global emergency by the World Health Organization. There is an emergent need to search for possible medications.
Utilization of the available sequence information, homology modeling, and
Several compounds were determined from the
Zanamivir, Indinavir, Saquinavir, and Remdesivir are among the exciting hits on the 3CLPRO main proteinase. It is also exciting to uncover that Flavin Adenine Dinucleotide (FAD) Adeflavin, B2 Deficiency medicine, and Coenzyme A, a coenzyme, may also be potentially used for the treatment of SARS-CoV-2 infections. The use of these off-label medications may be beneficial in the treatment of the COVID-19.
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DOI: 10.1016/j.tmaid.2020.101646
PubMed: NONE
PubMed Central: 7152904
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">A search for medications to treat COVID-19 via <italic>in silico</italic> molecular docking models of the SARS-CoV-2 spike glycoprotein and 3CL protease</title><author><name sortKey="Hall, Donald C" sort="Hall, Donald C" uniqKey="Hall D" first="Donald C." last="Hall">Donald C. Hall</name></author><author><name sortKey="Ji, Hai Feng" sort="Ji, Hai Feng" uniqKey="Ji H" first="Hai-Feng" last="Ji">Hai-Feng Ji</name></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmc">7152904</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7152904</idno><idno type="RBID">PMC:7152904</idno><idno type="doi">10.1016/j.tmaid.2020.101646</idno><idno type="pmid">NONE</idno><date when="2020">2020</date><idno type="wicri:Area/Pmc/Corpus">001508</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">001508</idno><idno type="wicri:Area/Pmc/Curation">001508</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Curation">001508</idno><idno type="wicri:Area/Pmc/Checkpoint">000405</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Checkpoint">000405</idno><idno type="wicri:Area/Ncbi/Merge">003C84</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">A search for medications to treat COVID-19 via <italic>in silico</italic> molecular docking models of the SARS-CoV-2 spike glycoprotein and 3CL protease</title><author><name sortKey="Hall, Donald C" sort="Hall, Donald C" uniqKey="Hall D" first="Donald C." last="Hall">Donald C. Hall</name></author><author><name sortKey="Ji, Hai Feng" sort="Ji, Hai Feng" uniqKey="Ji H" first="Hai-Feng" last="Ji">Hai-Feng Ji</name></author></analytic><series><title level="j">Travel Medicine and Infectious Disease</title><idno type="ISSN">1477-8939</idno><idno type="eISSN">1873-0442</idno><imprint><date when="2020">2020</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><sec><title>Background</title><p>The COVID-19 has now been declared a global emergency by the World Health Organization. There is an emergent need to search for possible medications.</p></sec><sec><title>Method</title><p>Utilization of the available sequence information, homology modeling, and <italic>in slico</italic> docking a number of available medications might prove to be effective in inhibiting the COVID-19 two main drug targets the spike glycoprotein and the 3CL protease.</p></sec><sec><title>Results</title><p>Several compounds were determined from the <italic>in silico</italic> docking models that might prove to be effective inhibitor for the COVID-19. Several antiviral medications: Zanamivir, Indinavir, Saquinavir, and Remdesivir show potential as and 3CL<sup>PRO</sup> main proteinase inhibitors and as a treatment of COVID-19.</p></sec><sec><title>Conclusion</title><p>Zanamivir, Indinavir, Saquinavir, and Remdesivir are among the exciting hits on the 3CL<sup>PRO</sup> main proteinase. It is also exciting to uncover that Flavin Adenine Dinucleotide (FAD) Adeflavin, B2 Deficiency medicine, and Coenzyme A, a coenzyme, may also be potentially used for the treatment of SARS-CoV-2 infections. The use of these off-label medications may be beneficial in the treatment of the COVID-19.</p></sec></div></front><back><div1 type="bibliography"><listBibl><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct><analytic><author><name sortKey="Hui, D S" uniqKey="Hui D">D.S. Hui</name></author><author><name sortKey="E, I A" uniqKey="E I">I.A. E</name></author><author><name sortKey="Madani, T A" uniqKey="Madani T">T.A. Madani</name></author><author><name sortKey="Ntoumi, F" uniqKey="Ntoumi F">F. Ntoumi</name></author><author><name sortKey="Kock, R" uniqKey="Kock R">R. Kock</name></author><author><name sortKey="Dar, O" uniqKey="Dar O">O. Dar</name></author><author><name sortKey="Ippolito, G" uniqKey="Ippolito G">G. 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Götte</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Wang, M" uniqKey="Wang M">M. Wang</name></author><author><name sortKey="Cao, R" uniqKey="Cao R">R. Cao</name></author><author><name sortKey="Zhang, L" uniqKey="Zhang L">L. Zhang</name></author><author><name sortKey="Yang, X" uniqKey="Yang X">X. Yang</name></author><author><name sortKey="Liu, J" uniqKey="Liu J">J. Liu</name></author><author><name sortKey="Xu, M" uniqKey="Xu M">M. Xu</name></author><author><name sortKey="Shi, Z" uniqKey="Shi Z">Z. Shi</name></author><author><name sortKey="Hu, Z" uniqKey="Hu Z">Z. Hu</name></author><author><name sortKey="Zhong, W" uniqKey="Zhong W">W. Zhong</name></author><author><name sortKey="Xiao, G" uniqKey="Xiao G">G. Xiao</name></author></analytic></biblStruct></listBibl></div1></back></TEI><pmc article-type="research-article"><pmc-dir>properties open_access</pmc-dir>
<front><journal-meta><journal-id journal-id-type="nlm-ta">Travel Med Infect Dis</journal-id><journal-id journal-id-type="iso-abbrev">Travel Med Infect Dis</journal-id><journal-title-group><journal-title>Travel Medicine and Infectious Disease</journal-title></journal-title-group><issn pub-type="ppub">1477-8939</issn><issn pub-type="epub">1873-0442</issn><publisher><publisher-name>Elsevier Ltd.</publisher-name></publisher></journal-meta><article-meta><article-id pub-id-type="pmc">7152904</article-id><article-id pub-id-type="publisher-id">S1477-8939(20)30115-0</article-id><article-id pub-id-type="doi">10.1016/j.tmaid.2020.101646</article-id><article-id pub-id-type="publisher-id">101646</article-id><article-categories><subj-group subj-group-type="heading"><subject>Article</subject></subj-group></article-categories><title-group><article-title>A search for medications to treat COVID-19 via <italic>in silico</italic> molecular docking models of the SARS-CoV-2 spike glycoprotein and 3CL protease</article-title></title-group><contrib-group><contrib contrib-type="author" id="au1"><name><surname>Hall</surname><given-names>Donald C.</given-names><suffix>Jr.</suffix></name></contrib><contrib contrib-type="author" id="au2"><name><surname>Ji</surname><given-names>Hai-Feng</given-names></name><email>hj56@drexel.edu</email><xref rid="cor1" ref-type="corresp">∗</xref></contrib></contrib-group><aff id="aff1">Department of Chemistry, Drexel University, Philadelphia, PA, 19104, USA</aff><author-notes><corresp id="cor1"><label>∗</label>Corresponding author. <email>hj56@drexel.edu</email></corresp></author-notes><pub-date pub-type="pmc-release"><day>12</day><month>4</month><year>2020</year></pub-date><pmc-comment> PMC Release delay is 0 months and 0 days and was based on .</pmc-comment>
<pub-date pub-type="epub"><day>12</day><month>4</month><year>2020</year></pub-date><elocation-id>101646</elocation-id><history><date date-type="received"><day>7</day><month>3</month><year>2020</year></date><date date-type="rev-recd"><day>20</day><month>3</month><year>2020</year></date><date date-type="accepted"><day>26</day><month>3</month><year>2020</year></date></history><permissions><copyright-statement>© 2020 Elsevier Ltd. All rights reserved.</copyright-statement><copyright-year>2020</copyright-year><copyright-holder></copyright-holder><license><license-p>Since January 2020 Elsevier has created a COVID-19 resource centre with free information in English and Mandarin on the novel coronavirus COVID-19. The COVID-19 resource centre is hosted on Elsevier Connect, the company's public news and information website. Elsevier hereby grants permission to make all its COVID-19-related research that is available on the COVID-19 resource centre - including this research content - immediately available in PubMed Central and other publicly funded repositories, such as the WHO COVID database with rights for unrestricted research re-use and analyses in any form or by any means with acknowledgement of the original source. These permissions are granted for free by Elsevier for as long as the COVID-19 resource centre remains active.</license-p></license></permissions><abstract id="abs0010"><sec><title>Background</title><p>The COVID-19 has now been declared a global emergency by the World Health Organization. There is an emergent need to search for possible medications.</p></sec><sec><title>Method</title><p>Utilization of the available sequence information, homology modeling, and <italic>in slico</italic> docking a number of available medications might prove to be effective in inhibiting the COVID-19 two main drug targets the spike glycoprotein and the 3CL protease.</p></sec><sec><title>Results</title><p>Several compounds were determined from the <italic>in silico</italic> docking models that might prove to be effective inhibitor for the COVID-19. Several antiviral medications: Zanamivir, Indinavir, Saquinavir, and Remdesivir show potential as and 3CL<sup>PRO</sup> main proteinase inhibitors and as a treatment of COVID-19.</p></sec><sec><title>Conclusion</title><p>Zanamivir, Indinavir, Saquinavir, and Remdesivir are among the exciting hits on the 3CL<sup>PRO</sup> main proteinase. It is also exciting to uncover that Flavin Adenine Dinucleotide (FAD) Adeflavin, B2 Deficiency medicine, and Coenzyme A, a coenzyme, may also be potentially used for the treatment of SARS-CoV-2 infections. The use of these off-label medications may be beneficial in the treatment of the COVID-19.</p></sec></abstract><abstract abstract-type="author-highlights" id="abs0015"><title>Highlights</title><p><list list-type="simple" id="ulist0010"><list-item id="u0010"><label>•</label><p id="p0010">Molecular docking has been employed for the search of possible medications that fall under the approved bioactive that have potential to inhibit the SARS-COV-2 spike protein and the 3CL<sup>PRO</sup> main protease.</p></list-item><list-item id="u0015"><label>•</label><p id="p0015">Several exciting hits on the 3CL<sup>PRO</sup> main proteinase are Zanamivir, Indinavir, Remdesivir, and Saquinavir.</p></list-item><list-item id="u0020"><label>•</label><p id="p0020">Flavin Adenine Dinucleotide (FAD) Adeflavin, a B2 Deficiency medicine, and Coenzyme A, a coenzyme, may also be potentially used for the treatment of SARS-COV-2 infections.</p></list-item></list></p></abstract><kwd-group id="kwrds0010"><title>Keywords</title><kwd>SARS-CoV-2</kwd><kwd>Coronavirus</kwd><kwd>Molecular docking</kwd><kwd>Approved drugs</kwd><kwd>Medications</kwd></kwd-group></article-meta></front></pmc><affiliations><list></list><tree><noCountry><name sortKey="Hall, Donald C" sort="Hall, Donald C" uniqKey="Hall D" first="Donald C." last="Hall">Donald C. Hall</name><name sortKey="Ji, Hai Feng" sort="Ji, Hai Feng" uniqKey="Ji H" first="Hai-Feng" last="Ji">Hai-Feng Ji</name></noCountry></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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