Repurposing of known anti-virals as potential inhibitors for SARS-CoV-2 main protease using molecular docking analysis.
Identifieur interne : 000102 ( Main/Exploration ); précédent : 000101; suivant : 000103Repurposing of known anti-virals as potential inhibitors for SARS-CoV-2 main protease using molecular docking analysis.
Auteurs : Mohammed Hakmi [Maroc] ; El Mehdi Bouricha [Maroc] ; Ilham Kandoussi [Maroc] ; Jaouad El Harti [Maroc] ; Azeddine Ibrahimi [Maroc]Source :
- Bioinformation [ 0973-2063 ] ; 2020.
Abstract
The new SARS-CoV-2 coronavirus is the causative agent of the COVID-19 pandemic outbreak that affected more than 190 countries worldwide with more than 292,000 confirmed cases and over 12,700 deaths. There is at the moment no vaccine or effective treatment for this disease which constitutes a serious global health problem. It is of interest to use a structure based virtual screening approach for the identification of potential inhibitors of the main protease of SARS-CoV-2 (Mpro) from antiviral drugs used to treat other viral disease such as human immunodeficiency virus (HIV) and hepatitis C virus (HCV) infections. The crystallographic structure with PDB ID: 6LU7 of Mpro in complex with the inhibitor N3 was used as a model in the virtual screening of 33 protease inhibitors collected from the ChEMBL chemical database. Molecular docking analysis was performed using the standard AutoDock vina protocol followed by ranking and selection of compounds based on their binding affinity. We report 10 candidates with optimal binding features to the active site of the protease for further consideration as potential drugs to treat patients infected with the emerging COVID-19 disease.
DOI: 10.6026/97320630016301
PubMed: 32773989
PubMed Central: PMC7392094
Affiliations:
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xml:lang="en">Repurposing of known anti-virals as potential inhibitors for SARS-CoV-2 main protease using molecular docking analysis.</title><author><name sortKey="Hakmi, Mohammed" sort="Hakmi, Mohammed" uniqKey="Hakmi M" first="Mohammed" last="Hakmi">Mohammed Hakmi</name><affiliation wicri:level="1"><nlm:affiliation>Medical Biotechnology Laboratory (MedBiotech), Rabat Medical and Pharmacy School, Mohammed Vth University in Rabat, Morocco.</nlm:affiliation><country xml:lang="fr">Maroc</country><wicri:regionArea>Medical Biotechnology Laboratory (MedBiotech), Rabat Medical and Pharmacy School, Mohammed Vth University in Rabat</wicri:regionArea><wicri:noRegion>Mohammed Vth University in Rabat</wicri:noRegion></affiliation></author><author><name sortKey="Bouricha, El Mehdi" sort="Bouricha, El Mehdi" uniqKey="Bouricha E" first="El Mehdi" last="Bouricha">El Mehdi Bouricha</name><affiliation wicri:level="1"><nlm:affiliation>Medical Biotechnology Laboratory (MedBiotech), Rabat Medical and Pharmacy School, Mohammed Vth University in Rabat, Morocco.</nlm:affiliation><country xml:lang="fr">Maroc</country><wicri:regionArea>Medical Biotechnology Laboratory (MedBiotech), Rabat Medical and Pharmacy School, Mohammed Vth University in Rabat</wicri:regionArea><wicri:noRegion>Mohammed Vth University in Rabat</wicri:noRegion></affiliation></author><author><name sortKey="Kandoussi, Ilham" sort="Kandoussi, Ilham" uniqKey="Kandoussi I" first="Ilham" last="Kandoussi">Ilham Kandoussi</name><affiliation wicri:level="1"><nlm:affiliation>Medical Biotechnology Laboratory (MedBiotech), Rabat Medical and Pharmacy School, Mohammed Vth University in Rabat, Morocco.</nlm:affiliation><country xml:lang="fr">Maroc</country><wicri:regionArea>Medical Biotechnology Laboratory (MedBiotech), Rabat Medical and Pharmacy School, Mohammed Vth University in Rabat</wicri:regionArea><wicri:noRegion>Mohammed Vth University in Rabat</wicri:noRegion></affiliation></author><author><name sortKey="Harti, Jaouad El" sort="Harti, Jaouad El" uniqKey="Harti J" first="Jaouad El" last="Harti">Jaouad El Harti</name><affiliation wicri:level="1"><nlm:affiliation>Therapeutic Chemistry Laboratory, Medical Biotechnology Laboratory (MedBiotech), Rabat Medical and Pharmacy School, Mohammed Vth University in Rabat, Morocco.</nlm:affiliation><country xml:lang="fr">Maroc</country><wicri:regionArea>Therapeutic Chemistry Laboratory, Medical Biotechnology Laboratory (MedBiotech), Rabat Medical and Pharmacy School, Mohammed Vth University in Rabat</wicri:regionArea><wicri:noRegion>Mohammed Vth University in Rabat</wicri:noRegion></affiliation></author><author><name sortKey="Ibrahimi, Azeddine" sort="Ibrahimi, Azeddine" uniqKey="Ibrahimi A" first="Azeddine" last="Ibrahimi">Azeddine Ibrahimi</name><affiliation wicri:level="1"><nlm:affiliation>Medical Biotechnology Laboratory (MedBiotech), Rabat Medical and Pharmacy School, Mohammed Vth University in Rabat, Morocco.</nlm:affiliation><country xml:lang="fr">Maroc</country><wicri:regionArea>Medical Biotechnology Laboratory (MedBiotech), Rabat Medical and Pharmacy School, Mohammed Vth University in Rabat</wicri:regionArea><wicri:noRegion>Mohammed Vth University in Rabat</wicri:noRegion></affiliation></author></analytic><series><title level="j">Bioinformation</title><idno type="ISSN">0973-2063</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 new SARS-CoV-2 coronavirus is the causative agent of the COVID-19 pandemic outbreak that affected more than 190 countries worldwide with more than 292,000 confirmed cases and over 12,700 deaths. There is at the moment no vaccine or effective treatment for this disease which constitutes a serious global health problem. It is of interest to use a structure based virtual screening approach for the identification of potential inhibitors of the main protease of SARS-CoV-2 (M<sup>pro</sup>) from antiviral drugs used to treat other viral disease such as human immunodeficiency virus (HIV) and hepatitis C virus (HCV) infections. The crystallographic structure with PDB ID: 6LU7 of M<sup>pro</sup> in complex with the inhibitor N3 was used as a model in the virtual screening of 33 protease inhibitors collected from the ChEMBL chemical database. Molecular docking analysis was performed using the standard AutoDock vina protocol followed by ranking and selection of compounds based on their binding affinity. We report 10 candidates with optimal binding features to the active site of the protease for further consideration as potential drugs to treat patients infected with the emerging COVID-19 disease.</div></front></TEI><pubmed><MedlineCitation Status="PubMed-not-MEDLINE" Owner="NLM"><PMID Version="1">32773989</PMID><DateRevised><Year>2020</Year><Month>09</Month><Day>28</Day></DateRevised><Article PubModel="Electronic-eCollection"><Journal><ISSN IssnType="Print">0973-2063</ISSN><JournalIssue CitedMedium="Print"><Volume>16</Volume><Issue>4</Issue><PubDate><Year>2020</Year></PubDate></JournalIssue><Title>Bioinformation</Title><ISOAbbreviation>Bioinformation</ISOAbbreviation></Journal><ArticleTitle>Repurposing of known anti-virals as potential inhibitors for SARS-CoV-2 main protease using molecular docking analysis.</ArticleTitle><Pagination><MedlinePgn>301-306</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.6026/97320630016301</ELocationID><Abstract><AbstractText>The new SARS-CoV-2 coronavirus is the causative agent of the COVID-19 pandemic outbreak that affected more than 190 countries worldwide with more than 292,000 confirmed cases and over 12,700 deaths. There is at the moment no vaccine or effective treatment for this disease which constitutes a serious global health problem. It is of interest to use a structure based virtual screening approach for the identification of potential inhibitors of the main protease of SARS-CoV-2 (M<sup>pro</sup>) from antiviral drugs used to treat other viral disease such as human immunodeficiency virus (HIV) and hepatitis C virus (HCV) infections. The crystallographic structure with PDB ID: 6LU7 of M<sup>pro</sup> in complex with the inhibitor N3 was used as a model in the virtual screening of 33 protease inhibitors collected from the ChEMBL chemical database. Molecular docking analysis was performed using the standard AutoDock vina protocol followed by ranking and selection of compounds based on their binding affinity. We report 10 candidates with optimal binding features to the active site of the protease for further consideration as potential drugs to treat patients infected with the emerging COVID-19 disease.</AbstractText><CopyrightInformation>© 2020 Biomedical Informatics.</CopyrightInformation></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Hakmi</LastName><ForeName>Mohammed</ForeName><Initials>M</Initials><AffiliationInfo><Affiliation>Medical Biotechnology Laboratory (MedBiotech), Rabat Medical and Pharmacy School, Mohammed Vth University in Rabat, Morocco.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Bouricha</LastName><ForeName>El Mehdi</ForeName><Initials>EM</Initials><AffiliationInfo><Affiliation>Medical Biotechnology Laboratory (MedBiotech), Rabat Medical and Pharmacy School, Mohammed Vth University in Rabat, Morocco.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Kandoussi</LastName><ForeName>Ilham</ForeName><Initials>I</Initials><AffiliationInfo><Affiliation>Medical Biotechnology Laboratory (MedBiotech), Rabat Medical and Pharmacy School, Mohammed Vth University in Rabat, Morocco.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Harti</LastName><ForeName>Jaouad El</ForeName><Initials>JE</Initials><AffiliationInfo><Affiliation>Therapeutic Chemistry Laboratory, Medical Biotechnology Laboratory (MedBiotech), Rabat Medical and Pharmacy School, Mohammed Vth University in Rabat, Morocco.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Ibrahimi</LastName><ForeName>Azeddine</ForeName><Initials>A</Initials><AffiliationInfo><Affiliation>Medical Biotechnology Laboratory (MedBiotech), Rabat Medical and Pharmacy School, Mohammed Vth University in Rabat, Morocco.</Affiliation></AffiliationInfo></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType 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first="Azeddine" last="Ibrahimi">Azeddine Ibrahimi</name><name sortKey="Kandoussi, Ilham" sort="Kandoussi, Ilham" uniqKey="Kandoussi I" first="Ilham" last="Kandoussi">Ilham Kandoussi</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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