In silico analysis of phytochemicals as potential inhibitors of proteases involved in SARS-CoV-2 infection.
Identifieur interne : 000587 ( Main/Corpus ); précédent : 000586; suivant : 000588In silico analysis of phytochemicals as potential inhibitors of proteases involved in SARS-CoV-2 infection.
Auteurs : Palaniyandi Umadevi ; Subramanian Manivannan ; Abdulkabeer Muhammed Fayad ; Sreekumar ShelvySource :
- Journal of biomolecular structure & dynamics [ 1538-0254 ] ; 2020.
Abstract
In silico analysis of six phytochemicals, flabelliferin, marmelosin, piperine, ocimin, curcumin and leucoanthocyanin, along with three drug compounds, nelfinavir, remdesivir and hydroxychloroquine, as positive control against drug targets of one SARS-CoV-2 viral protease, COVID-19 main protease (SARS CoV-2 3CLpro/Mpro), two coronavirus proteases, SARS-CoV main peptidase (SARS CoV Mpro), SARS-CoV main proteinase (SARS CoV 3CLpro), and one human cellular transmembrane serine proteinase (TMPRSS2), was carried out. Except leucoanthocyanin all other phytochemicals proved better than all three positive control drugs against SARS-CoV main peptidase, whereas, flabelliferin was found to be the potential inhibitor for SARS-CoV main proteinase out performing all the positive control drugs and phytochemicals. Amongst the compounds studied, the best inhibitor for COVID-19 main protease was nelfinavir followed by flabelliferin and ocimin. Flabelliferin was found to the best promising inhibitor of human cellular transmembrane serine proteinase, followed by nelfinavir, curcumin, piperine and marmelosin. The result on the inhibition of human cellular transmembrane serine proteinase against COVID-19 has a stable therapeutic advantage as mutation may quickly occur on viral drug targets. Hence, all the phytochemicals tested in the present study are the potential inhibitors of the all the four drug targets and can form a part of therapeutics against COVID-19 with further clinical studies. Communicated by Ramaswamy H. Sarma.
DOI: 10.1080/07391102.2020.1866669
PubMed: 33372574
PubMed Central: PMC7876729
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en"><i>In silico</i> analysis of phytochemicals as potential inhibitors of proteases involved in SARS-CoV-2 infection.</title><author><name sortKey="Umadevi, Palaniyandi" sort="Umadevi, Palaniyandi" uniqKey="Umadevi P" first="Palaniyandi" last="Umadevi">Palaniyandi Umadevi</name><affiliation><nlm:affiliation>Division of Crop Improvement & Biotechnology, ICAR- Indian Institute of Spices Research, Kozhikode, India.</nlm:affiliation></affiliation><affiliation><nlm:affiliation>Rice Breeding & Genetics Research Centre, ICAR-Indian Agricultural Research Institute, Aduthurai, India.</nlm:affiliation></affiliation></author><author><name sortKey="Manivannan, Subramanian" sort="Manivannan, Subramanian" uniqKey="Manivannan S" first="Subramanian" last="Manivannan">Subramanian Manivannan</name><affiliation><nlm:affiliation>Department of Horticulture, Central University of Tamil Nadu, Thiruvarur, India.</nlm:affiliation></affiliation></author><author><name sortKey="Fayad, Abdulkabeer Muhammed" sort="Fayad, Abdulkabeer Muhammed" uniqKey="Fayad A" first="Abdulkabeer Muhammed" last="Fayad">Abdulkabeer Muhammed Fayad</name><affiliation><nlm:affiliation>Division of Crop Improvement & Biotechnology, ICAR- Indian Institute of Spices Research, Kozhikode, India.</nlm:affiliation></affiliation></author><author><name sortKey="Shelvy, Sreekumar" sort="Shelvy, Sreekumar" uniqKey="Shelvy S" first="Sreekumar" last="Shelvy">Sreekumar Shelvy</name><affiliation><nlm:affiliation>Division of Crop Improvement & Biotechnology, ICAR- Indian Institute of Spices Research, Kozhikode, India.</nlm:affiliation></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PubMed</idno><date when="2020">2020</date><idno type="RBID">pubmed:33372574</idno><idno type="pmid">33372574</idno><idno type="doi">10.1080/07391102.2020.1866669</idno><idno type="pmc">PMC7876729</idno><idno type="wicri:Area/Main/Corpus">000587</idno><idno type="wicri:explorRef" wicri:stream="Main" wicri:step="Corpus" wicri:corpus="PubMed">000587</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en"><i>In silico</i> analysis of phytochemicals as potential inhibitors of proteases involved in SARS-CoV-2 infection.</title><author><name sortKey="Umadevi, Palaniyandi" sort="Umadevi, Palaniyandi" uniqKey="Umadevi P" first="Palaniyandi" last="Umadevi">Palaniyandi Umadevi</name><affiliation><nlm:affiliation>Division of Crop Improvement & Biotechnology, ICAR- Indian Institute of Spices Research, Kozhikode, India.</nlm:affiliation></affiliation><affiliation><nlm:affiliation>Rice Breeding & Genetics Research Centre, ICAR-Indian Agricultural Research Institute, Aduthurai, India.</nlm:affiliation></affiliation></author><author><name sortKey="Manivannan, Subramanian" sort="Manivannan, Subramanian" uniqKey="Manivannan S" first="Subramanian" last="Manivannan">Subramanian Manivannan</name><affiliation><nlm:affiliation>Department of Horticulture, Central University of Tamil Nadu, Thiruvarur, India.</nlm:affiliation></affiliation></author><author><name sortKey="Fayad, Abdulkabeer Muhammed" sort="Fayad, Abdulkabeer Muhammed" uniqKey="Fayad A" first="Abdulkabeer Muhammed" last="Fayad">Abdulkabeer Muhammed Fayad</name><affiliation><nlm:affiliation>Division of Crop Improvement & Biotechnology, ICAR- Indian Institute of Spices Research, Kozhikode, India.</nlm:affiliation></affiliation></author><author><name sortKey="Shelvy, Sreekumar" sort="Shelvy, Sreekumar" uniqKey="Shelvy S" first="Sreekumar" last="Shelvy">Sreekumar Shelvy</name><affiliation><nlm:affiliation>Division of Crop Improvement & Biotechnology, ICAR- Indian Institute of Spices Research, Kozhikode, India.</nlm:affiliation></affiliation></author></analytic><series><title level="j">Journal of biomolecular structure & dynamics</title><idno type="eISSN">1538-0254</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"><i>In silico</i> analysis of six phytochemicals, flabelliferin, marmelosin, piperine, ocimin, curcumin and leucoanthocyanin, along with three drug compounds, nelfinavir, remdesivir and hydroxychloroquine, as positive control against drug targets of one SARS-CoV-2 viral protease, COVID-19 main protease (SARS CoV-2 3CL<sup>pro</sup>/M<sup>pro</sup>), two coronavirus proteases, SARS-CoV main peptidase (SARS CoV M<sup>pro</sup>), SARS-CoV main proteinase (SARS CoV 3CL<sup>pro</sup>), and one human cellular transmembrane serine proteinase (TMPRSS2), was carried out. Except leucoanthocyanin all other phytochemicals proved better than all three positive control drugs against SARS-CoV main peptidase, whereas, flabelliferin was found to be the potential inhibitor for SARS-CoV main proteinase out performing all the positive control drugs and phytochemicals. Amongst the compounds studied, the best inhibitor for COVID-19 main protease was nelfinavir followed by flabelliferin and ocimin. Flabelliferin was found to the best promising inhibitor of human cellular transmembrane serine proteinase, followed by nelfinavir, curcumin, piperine and marmelosin. The result on the inhibition of human cellular transmembrane serine proteinase against COVID-19 has a stable therapeutic advantage as mutation may quickly occur on viral drug targets. Hence, all the phytochemicals tested in the present study are the potential inhibitors of the all the four drug targets and can form a part of therapeutics against COVID-19 with further clinical studies. Communicated by Ramaswamy H. Sarma.</div></front></TEI><pubmed><MedlineCitation Status="Publisher" Owner="NLM"><PMID Version="1">33372574</PMID><DateRevised><Year>2021</Year><Month>05</Month><Day>07</Day></DateRevised><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1538-0254</ISSN><JournalIssue CitedMedium="Internet"><PubDate><Year>2020</Year><Month>Dec</Month><Day>29</Day></PubDate></JournalIssue><Title>Journal of biomolecular structure & dynamics</Title><ISOAbbreviation>J Biomol Struct Dyn</ISOAbbreviation></Journal><ArticleTitle><i>In silico</i> analysis of phytochemicals as potential inhibitors of proteases involved in SARS-CoV-2 infection.</ArticleTitle><Pagination><MedlinePgn>1-9</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1080/07391102.2020.1866669</ELocationID><Abstract><AbstractText><i>In silico</i> analysis of six phytochemicals, flabelliferin, marmelosin, piperine, ocimin, curcumin and leucoanthocyanin, along with three drug compounds, nelfinavir, remdesivir and hydroxychloroquine, as positive control against drug targets of one SARS-CoV-2 viral protease, COVID-19 main protease (SARS CoV-2 3CL<sup>pro</sup>/M<sup>pro</sup>), two coronavirus proteases, SARS-CoV main peptidase (SARS CoV M<sup>pro</sup>), SARS-CoV main proteinase (SARS CoV 3CL<sup>pro</sup>), and one human cellular transmembrane serine proteinase (TMPRSS2), was carried out. Except leucoanthocyanin all other phytochemicals proved better than all three positive control drugs against SARS-CoV main peptidase, whereas, flabelliferin was found to be the potential inhibitor for SARS-CoV main proteinase out performing all the positive control drugs and phytochemicals. Amongst the compounds studied, the best inhibitor for COVID-19 main protease was nelfinavir followed by flabelliferin and ocimin. Flabelliferin was found to the best promising inhibitor of human cellular transmembrane serine proteinase, followed by nelfinavir, curcumin, piperine and marmelosin. The result on the inhibition of human cellular transmembrane serine proteinase against COVID-19 has a stable therapeutic advantage as mutation may quickly occur on viral drug targets. Hence, all the phytochemicals tested in the present study are the potential inhibitors of the all the four drug targets and can form a part of therapeutics against COVID-19 with further clinical studies. Communicated by Ramaswamy H. Sarma.</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Umadevi</LastName><ForeName>Palaniyandi</ForeName><Initials>P</Initials><Identifier Source="ORCID">https://orcid.org/0000-0002-5414-5948</Identifier><AffiliationInfo><Affiliation>Division of Crop Improvement & Biotechnology, ICAR- Indian Institute of Spices Research, Kozhikode, India.</Affiliation></AffiliationInfo><AffiliationInfo><Affiliation>Rice Breeding & Genetics Research Centre, ICAR-Indian Agricultural Research Institute, Aduthurai, India.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Manivannan</LastName><ForeName>Subramanian</ForeName><Initials>S</Initials><AffiliationInfo><Affiliation>Department of Horticulture, Central University of Tamil Nadu, Thiruvarur, India.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Fayad</LastName><ForeName>Abdulkabeer Muhammed</ForeName><Initials>AM</Initials><AffiliationInfo><Affiliation>Division of Crop Improvement & Biotechnology, ICAR- Indian Institute of Spices Research, Kozhikode, India.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Shelvy</LastName><ForeName>Sreekumar</ForeName><Initials>S</Initials><Identifier Source="ORCID">https://orcid.org/0000-0002-9525-8957</Identifier><AffiliationInfo><Affiliation>Division of Crop Improvement & Biotechnology, ICAR- Indian Institute of Spices Research, Kozhikode, India.</Affiliation></AffiliationInfo></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2020</Year><Month>12</Month><Day>29</Day></ArticleDate></Article><MedlineJournalInfo><Country>England</Country><MedlineTA>J Biomol Struct Dyn</MedlineTA><NlmUniqueID>8404176</NlmUniqueID><ISSNLinking>0739-1102</ISSNLinking></MedlineJournalInfo><CitationSubset>IM</CitationSubset><KeywordList Owner="NOTNLM"><Keyword MajorTopicYN="N">COVID-19 main protease</Keyword><Keyword MajorTopicYN="N">SARS-CoV main peptidase</Keyword><Keyword MajorTopicYN="N">SARS-CoV main proteinase</Keyword><Keyword MajorTopicYN="N">TMPRSS2</Keyword><Keyword MajorTopicYN="N">drug likeliness</Keyword></KeywordList></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="entrez"><Year>2020</Year><Month>12</Month><Day>29</Day><Hour>8</Hour><Minute>36</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2020</Year><Month>12</Month><Day>30</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2020</Year><Month>12</Month><Day>30</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate></History><PublicationStatus>aheadofprint</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">33372574</ArticleId><ArticleId IdType="doi">10.1080/07391102.2020.1866669</ArticleId><ArticleId IdType="pmc">PMC7876729</ArticleId></ArticleIdList><ReferenceList><Reference><Citation>N Engl J Med. 2020 Feb 20;382(8):727-733</Citation><ArticleIdList><ArticleId IdType="pubmed">31978945</ArticleId></ArticleIdList></Reference><Reference><Citation>Cell Res. 2020 Mar;30(3):269-271</Citation><ArticleIdList><ArticleId IdType="pubmed">32020029</ArticleId></ArticleIdList></Reference><Reference><Citation>Clin Infect Dis. 2020 Jul 28;71(15):732-739</Citation><ArticleIdList><ArticleId IdType="pubmed">32150618</ArticleId></ArticleIdList></Reference><Reference><Citation>J Med Chem. 2015 May 14;58(9):4066-72</Citation><ArticleIdList><ArticleId IdType="pubmed">25860834</ArticleId></ArticleIdList></Reference><Reference><Citation>J Mol Biol. 2007 Feb 23;366(3):916-32</Citation><ArticleIdList><ArticleId IdType="pubmed">17196984</ArticleId></ArticleIdList></Reference><Reference><Citation>Integr Cancer Ther. 2013 May;12(3):187-96</Citation><ArticleIdList><ArticleId IdType="pubmed">23089553</ArticleId></ArticleIdList></Reference><Reference><Citation>J Microbiol Immunol Infect. 2021 Apr;54(2):159-163</Citation><ArticleIdList><ArticleId IdType="pubmed">32265180</ArticleId></ArticleIdList></Reference><Reference><Citation>Proc Natl Acad Sci U S A. 2020 May 26;117(21):11727-11734</Citation><ArticleIdList><ArticleId IdType="pubmed">32376634</ArticleId></ArticleIdList></Reference><Reference><Citation>Diabetes Metab Syndr. 2020 Jul - Aug;14(4):407-412</Citation><ArticleIdList><ArticleId IdType="pubmed">32335367</ArticleId></ArticleIdList></Reference><Reference><Citation>Lancet. 2020 Feb 15;395(10223):507-513</Citation><ArticleIdList><ArticleId IdType="pubmed">32007143</ArticleId></ArticleIdList></Reference><Reference><Citation>Cell. 2020 Apr 16;181(2):271-280.e8</Citation><ArticleIdList><ArticleId IdType="pubmed">32142651</ArticleId></ArticleIdList></Reference><Reference><Citation>Biochem Biophys Res Commun. 2004 Jun 4;318(3):719-25</Citation><ArticleIdList><ArticleId IdType="pubmed">15144898</ArticleId></ArticleIdList></Reference><Reference><Citation>Phytother Res. 2020 Nov;34(11):2911-2920</Citation><ArticleIdList><ArticleId IdType="pubmed">32430996</ArticleId></ArticleIdList></Reference><Reference><Citation>Mil Med Res. 2020 Mar 13;7(1):11</Citation><ArticleIdList><ArticleId IdType="pubmed">32169119</ArticleId></ArticleIdList></Reference><Reference><Citation>Arch Med Sci. 2020 Apr 25;16(3):490-496</Citation><ArticleIdList><ArticleId IdType="pubmed">32399094</ArticleId></ArticleIdList></Reference><Reference><Citation>Biosci Trends. 2020 Mar 16;14(1):69-71</Citation><ArticleIdList><ArticleId IdType="pubmed">31996494</ArticleId></ArticleIdList></Reference><Reference><Citation>Science. 2003 Jun 13;300(5626):1763-7</Citation><ArticleIdList><ArticleId IdType="pubmed">12746549</ArticleId></ArticleIdList></Reference><Reference><Citation>Nature. 2020 Dec;588(7836):E6</Citation><ArticleIdList><ArticleId IdType="pubmed">33199918</ArticleId></ArticleIdList></Reference><Reference><Citation>J Pharm Anal. 2020 Aug;10(4):313-319</Citation><ArticleIdList><ArticleId IdType="pubmed">32296570</ArticleId></ArticleIdList></Reference><Reference><Citation>Arch Med Res. 2020 Oct;51(7):733-735</Citation><ArticleIdList><ArticleId IdType="pubmed">32536457</ArticleId></ArticleIdList></Reference><Reference><Citation>Nucleic Acids Res. 2018 Jul 2;46(W1):W363-W367</Citation><ArticleIdList><ArticleId IdType="pubmed">29860391</ArticleId></ArticleIdList></Reference><Reference><Citation>Virusdisease. 2020 May 2;:1-6</Citation><ArticleIdList><ArticleId IdType="pubmed">32363219</ArticleId></ArticleIdList></Reference><Reference><Citation>Arch Med Sci. 2020 Apr 17;16(3):508-518</Citation><ArticleIdList><ArticleId IdType="pubmed">32399096</ArticleId></ArticleIdList></Reference></ReferenceList></PubmedData></pubmed></record>Pour manipuler ce document sous Unix (Dilib)
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