Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants.
Identifieur interne : 000015 ( PubMed/Corpus ); précédent : 000014; suivant : 000016Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants.
Auteurs : Muhammad Tahir Ul Qamar ; Safar M. Alqahtani ; Mubarak A. Alamri ; Ling-Ling ChenSource :
- Journal of pharmaceutical analysis [ 2214-0883 ] ; 2020.
Abstract
The recent outbreak of coronavirus disease 2019 (COVID-19) caused by SARS-CoV-2 in December 2019 raised global health concerns. The viral 3-chymotrypsin-like cysteine protease (3CLpro) enzyme controls coronavirus replication and is essential for its life cycle. 3CLpro is a proven drug discovery target in the case of severe acute respiratory syndrome coronavirus (SARS-CoV) and middle east respiratory syndrome coronavirus (MERS-CoV). Recent studies revealed that the genome sequence of SARS-CoV-2 is very similar to that of SARS-CoV. Therefore, herein, we analysed the 3CLpro sequence, constructed its 3D homology model, and screened it against a medicinal plant library containing 32,297 potential anti-viral phytochemicals/traditional Chinese medicinal compounds. Our analyses revealed that the top nine hits might serve as potential anti- SARS-CoV-2 lead molecules for further optimisation and drug development process to combat COVID-19.
DOI: 10.1016/j.jpha.2020.03.009
PubMed: 32296570
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Structural basis of SARS-CoV-2 3CL<sup>pro</sup> and anti-COVID-19 drug discovery from medicinal plants.</title><author><name sortKey="Ul Qamar, Muhammad Tahir" sort="Ul Qamar, Muhammad Tahir" uniqKey="Ul Qamar M" first="Muhammad Tahir" last="Ul Qamar">Muhammad Tahir Ul Qamar</name><affiliation><nlm:affiliation>College of Life Science and Technology, Guangxi University, Nanning, 530004, PR China.</nlm:affiliation></affiliation></author><author><name sortKey="Alqahtani, Safar M" sort="Alqahtani, Safar M" uniqKey="Alqahtani S" first="Safar M" last="Alqahtani">Safar M. Alqahtani</name><affiliation><nlm:affiliation>Department of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam Bin Abdulaziz University, 11323, Alkarj, Saudi Arabia.</nlm:affiliation></affiliation></author><author><name sortKey="Alamri, Mubarak A" sort="Alamri, Mubarak A" uniqKey="Alamri M" first="Mubarak A" last="Alamri">Mubarak A. Alamri</name><affiliation><nlm:affiliation>Department of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam Bin Abdulaziz University, 11323, Alkarj, Saudi Arabia.</nlm:affiliation></affiliation></author><author><name sortKey="Chen, Ling Ling" sort="Chen, Ling Ling" uniqKey="Chen L" first="Ling-Ling" last="Chen">Ling-Ling Chen</name><affiliation><nlm:affiliation>College of Life Science and Technology, Guangxi University, Nanning, 530004, PR China.</nlm:affiliation></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PubMed</idno><date when="2020">2020</date><idno type="RBID">pubmed:32296570</idno><idno type="pmid">32296570</idno><idno type="doi">10.1016/j.jpha.2020.03.009</idno><idno type="wicri:Area/PubMed/Corpus">000015</idno><idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Corpus" wicri:corpus="PubMed">000015</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en">Structural basis of SARS-CoV-2 3CL<sup>pro</sup> and anti-COVID-19 drug discovery from medicinal plants.</title><author><name sortKey="Ul Qamar, Muhammad Tahir" sort="Ul Qamar, Muhammad Tahir" uniqKey="Ul Qamar M" first="Muhammad Tahir" last="Ul Qamar">Muhammad Tahir Ul Qamar</name><affiliation><nlm:affiliation>College of Life Science and Technology, Guangxi University, Nanning, 530004, PR China.</nlm:affiliation></affiliation></author><author><name sortKey="Alqahtani, Safar M" sort="Alqahtani, Safar M" uniqKey="Alqahtani S" first="Safar M" last="Alqahtani">Safar M. Alqahtani</name><affiliation><nlm:affiliation>Department of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam Bin Abdulaziz University, 11323, Alkarj, Saudi Arabia.</nlm:affiliation></affiliation></author><author><name sortKey="Alamri, Mubarak A" sort="Alamri, Mubarak A" uniqKey="Alamri M" first="Mubarak A" last="Alamri">Mubarak A. Alamri</name><affiliation><nlm:affiliation>Department of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam Bin Abdulaziz University, 11323, Alkarj, Saudi Arabia.</nlm:affiliation></affiliation></author><author><name sortKey="Chen, Ling Ling" sort="Chen, Ling Ling" uniqKey="Chen L" first="Ling-Ling" last="Chen">Ling-Ling Chen</name><affiliation><nlm:affiliation>College of Life Science and Technology, Guangxi University, Nanning, 530004, PR China.</nlm:affiliation></affiliation></author></analytic><series><title level="j">Journal of pharmaceutical analysis</title><idno type="eISSN">2214-0883</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">The recent outbreak of coronavirus disease 2019 (COVID-19) caused by SARS-CoV-2 in December 2019 raised global health concerns. The viral 3-chymotrypsin-like cysteine protease (3CL<sup>pro</sup>) enzyme controls coronavirus replication and is essential for its life cycle. 3CL<sup>pro</sup> is a proven drug discovery target in the case of severe acute respiratory syndrome coronavirus (SARS-CoV) and middle east respiratory syndrome coronavirus (MERS-CoV). Recent studies revealed that the genome sequence of SARS-CoV-2 is very similar to that of SARS-CoV. Therefore, herein, we analysed the 3CL<sup>pro</sup> sequence, constructed its 3D homology model, and screened it against a medicinal plant library containing 32,297 potential anti-viral phytochemicals/traditional Chinese medicinal compounds. Our analyses revealed that the top nine hits might serve as potential anti- SARS-CoV-2 lead molecules for further optimisation and drug development process to combat COVID-19.</div></front></TEI><pubmed><MedlineCitation Status="Publisher" Owner="NLM"><PMID Version="1">32296570</PMID><DateRevised><Year>2020</Year><Month>04</Month><Day>18</Day></DateRevised><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">2214-0883</ISSN><JournalIssue CitedMedium="Internet"><PubDate><Year>2020</Year><Month>Mar</Month><Day>26</Day></PubDate></JournalIssue><Title>Journal of pharmaceutical analysis</Title><ISOAbbreviation>J Pharm Anal</ISOAbbreviation></Journal><ArticleTitle>Structural basis of SARS-CoV-2 3CL<sup>pro</sup> and anti-COVID-19 drug discovery from medicinal plants.</ArticleTitle><ELocationID EIdType="doi" ValidYN="Y">10.1016/j.jpha.2020.03.009</ELocationID><Abstract><AbstractText>The recent outbreak of coronavirus disease 2019 (COVID-19) caused by SARS-CoV-2 in December 2019 raised global health concerns. The viral 3-chymotrypsin-like cysteine protease (3CL<sup>pro</sup>) enzyme controls coronavirus replication and is essential for its life cycle. 3CL<sup>pro</sup> is a proven drug discovery target in the case of severe acute respiratory syndrome coronavirus (SARS-CoV) and middle east respiratory syndrome coronavirus (MERS-CoV). Recent studies revealed that the genome sequence of SARS-CoV-2 is very similar to that of SARS-CoV. Therefore, herein, we analysed the 3CL<sup>pro</sup> sequence, constructed its 3D homology model, and screened it against a medicinal plant library containing 32,297 potential anti-viral phytochemicals/traditional Chinese medicinal compounds. Our analyses revealed that the top nine hits might serve as potential anti- SARS-CoV-2 lead molecules for further optimisation and drug development process to combat COVID-19.</AbstractText><CopyrightInformation>.</CopyrightInformation></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Ul Qamar</LastName><ForeName>Muhammad Tahir</ForeName><Initials>MT</Initials><AffiliationInfo><Affiliation>College of Life Science and Technology, Guangxi University, Nanning, 530004, PR China.</Affiliation></AffiliationInfo><AffiliationInfo><Affiliation>Hubei Key Laboratory of Agricultural Bioinformatics, College of Informatics, Huazhong Agricultural University, Wuhan, 430070, PR China.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Alqahtani</LastName><ForeName>Safar M</ForeName><Initials>SM</Initials><AffiliationInfo><Affiliation>Department of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam Bin Abdulaziz University, 11323, Alkarj, Saudi Arabia.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Alamri</LastName><ForeName>Mubarak A</ForeName><Initials>MA</Initials><AffiliationInfo><Affiliation>Department of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam Bin Abdulaziz University, 11323, Alkarj, Saudi Arabia.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Chen</LastName><ForeName>Ling-Ling</ForeName><Initials>LL</Initials><AffiliationInfo><Affiliation>College of Life Science and Technology, Guangxi University, Nanning, 530004, PR China.</Affiliation></AffiliationInfo><AffiliationInfo><Affiliation>Hubei Key Laboratory of Agricultural Bioinformatics, College of Informatics, Huazhong Agricultural University, Wuhan, 430070, PR China.</Affiliation></AffiliationInfo></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2020</Year><Month>03</Month><Day>26</Day></ArticleDate></Article><MedlineJournalInfo><Country>China</Country><MedlineTA>J Pharm Anal</MedlineTA><NlmUniqueID>101579451</NlmUniqueID><ISSNLinking>2214-0883</ISSNLinking></MedlineJournalInfo><KeywordList Owner="NOTNLM"><Keyword MajorTopicYN="N">COVID-19</Keyword><Keyword MajorTopicYN="N">Coronavirus</Keyword><Keyword MajorTopicYN="N">Molecular docking</Keyword><Keyword MajorTopicYN="N">Molecular dynamics simulation</Keyword><Keyword MajorTopicYN="N">Natural products</Keyword><Keyword MajorTopicYN="N">Protein homology modelling</Keyword><Keyword MajorTopicYN="N">SARS-CoV-2</Keyword></KeywordList><CoiStatement>The author(s) declare that they have no conflict of interest.</CoiStatement></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="received"><Year>2020</Year><Month>02</Month><Day>05</Day></PubMedPubDate><PubMedPubDate PubStatus="revised"><Year>2020</Year><Month>03</Month><Day>20</Day></PubMedPubDate><PubMedPubDate PubStatus="accepted"><Year>2020</Year><Month>03</Month><Day>21</Day></PubMedPubDate><PubMedPubDate PubStatus="entrez"><Year>2020</Year><Month>4</Month><Day>17</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2020</Year><Month>4</Month><Day>17</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2020</Year><Month>4</Month><Day>17</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate></History><PublicationStatus>aheadofprint</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">32296570</ArticleId><ArticleId IdType="doi">10.1016/j.jpha.2020.03.009</ArticleId><ArticleId IdType="pii">S2095-1779(20)30127-1</ArticleId><ArticleId IdType="pmc">PMC7156227</ArticleId></ArticleIdList><pmc-dir>pmcsd</pmc-dir>
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