Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†
Identifieur interne : 000074 ( Main/Exploration ); précédent : 000073; suivant : 000075Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†
Auteurs : Muhammad Tahir Ul Qamar [République populaire de Chine] ; Safar M. Alqahtani [Arabie saoudite] ; Mubarak A. Alamri [Arabie saoudite] ; Ling-Ling Chen [République populaire de Chine]Source :
- Journal of Pharmaceutical Analysis [ 2095-1779 ] ; 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.
Url:
DOI: 10.1016/j.jpha.2020.03.009
PubMed: 32296570
PubMed Central: 7156227
Affiliations:
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Alqahtani</name><affiliation wicri:level="1"><nlm:aff id="aff3">Department of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam Bin Abdulaziz University, 11323, Alkarj, Saudi Arabia</nlm:aff><country xml:lang="fr">Arabie saoudite</country><wicri:regionArea>Department of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam Bin Abdulaziz University, 11323, Alkarj</wicri:regionArea><wicri:noRegion>Alkarj</wicri:noRegion></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 wicri:level="1"><nlm:aff id="aff3">Department of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam Bin Abdulaziz University, 11323, Alkarj, Saudi Arabia</nlm:aff><country xml:lang="fr">Arabie saoudite</country><wicri:regionArea>Department of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam Bin Abdulaziz University, 11323, Alkarj</wicri:regionArea><wicri:noRegion>Alkarj</wicri:noRegion></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 wicri:level="1"><nlm:aff id="aff1">College of Life Science and Technology, Guangxi University, Nanning, 530004, PR China</nlm:aff><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>College of Life Science and Technology, Guangxi University, Nanning, 530004</wicri:regionArea><wicri:noRegion>530004</wicri:noRegion></affiliation><affiliation wicri:level="1"><nlm:aff id="aff2">Hubei Key Laboratory of Agricultural Bioinformatics, College of Informatics, Huazhong Agricultural University, Wuhan, 430070, PR China</nlm:aff><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>Hubei Key Laboratory of Agricultural Bioinformatics, College of Informatics, Huazhong Agricultural University, Wuhan, 430070</wicri:regionArea><wicri:noRegion>430070</wicri:noRegion></affiliation></author></analytic><series><title level="j">Journal of Pharmaceutical Analysis</title><idno type="ISSN">2095-1779</idno><idno type="eISSN">2214-0883</idno><imprint><date when="2020">2020</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>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.</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct><analytic><author><name sortKey="Xu, X" uniqKey="Xu X">X. 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Yan</name></author></analytic></biblStruct></listBibl></div1></back></TEI><affiliations><list><country><li>Arabie saoudite</li><li>République populaire de Chine</li></country></list><tree><country name="République populaire de Chine"><noRegion><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></noRegion><name sortKey="Chen, Ling Ling" sort="Chen, Ling Ling" uniqKey="Chen L" first="Ling-Ling" last="Chen">Ling-Ling Chen</name><name sortKey="Chen, Ling Ling" sort="Chen, Ling Ling" uniqKey="Chen L" first="Ling-Ling" last="Chen">Ling-Ling Chen</name><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></country><country name="Arabie saoudite"><noRegion><name sortKey="Alqahtani, Safar M" sort="Alqahtani, Safar M" uniqKey="Alqahtani S" first="Safar M." last="Alqahtani">Safar M. Alqahtani</name></noRegion><name sortKey="Alamri, Mubarak A" sort="Alamri, Mubarak A" uniqKey="Alamri M" first="Mubarak A." last="Alamri">Mubarak A. Alamri</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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