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 : 000A22 ( 2020/Analysis ); précédent : 000A21; suivant : 000A23A 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.
Url:
DOI: 10.1016/j.tmaid.2020.101646
PubMed: NONE
PubMed Central: 7152904
Affiliations:
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PMC:7152904Le document en format XML
<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><idno type="wicri:Area/Ncbi/Curation">003C84</idno><idno type="wicri:Area/Ncbi/Checkpoint">003C84</idno><idno type="wicri:doubleKey">1477-8939:2020:Hall D:a:search:for</idno><idno type="wicri:Area/Main/Merge">000A22</idno><idno type="wicri:Area/Main/Curation">000A22</idno><idno type="wicri:Area/Main/Exploration">000A22</idno><idno type="wicri:Area/2020/Extraction">000A22</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><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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