Repurposing of known anti-virals as potential inhibitors for SARS-CoV-2 main protease using molecular docking analysis
Identifieur interne : 000703 ( Main/Exploration ); précédent : 000702; suivant : 000704Repurposing 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 [ 0973-8894 ] ; 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.
Url:
DOI: 10.6026/97320630016301
PubMed: 32773989
PubMed Central: 7392094
Affiliations:
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Medical and Pharmacy School, Mohammed Vth University in Rabat</wicri:regionArea></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:aff id="A1">Medical Biotechnology Laboratory (MedBiotech), Rabat Medical and Pharmacy School, Mohammed Vth University in Rabat, Morocco</nlm:aff><country xml:lang="fr">Maroc</country><wicri:regionArea>Medical Biotechnology Laboratory (MedBiotech), Rabat Medical and Pharmacy School, Mohammed Vth University in Rabat</wicri:regionArea></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:aff id="A1">Medical Biotechnology Laboratory (MedBiotech), Rabat Medical and Pharmacy School, Mohammed Vth University in Rabat, Morocco</nlm:aff><country 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Biotechnology Laboratory (MedBiotech), Rabat Medical and Pharmacy School, Mohammed Vth University in Rabat, Morocco</nlm:aff><country xml:lang="fr">Maroc</country><wicri:regionArea>Medical Biotechnology Laboratory (MedBiotech), Rabat Medical and Pharmacy School, Mohammed Vth University in Rabat</wicri:regionArea></affiliation></author></analytic><series><title level="j">Bioinformation</title><idno type="ISSN">0973-8894</idno><idno type="eISSN">0973-2063</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 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.</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct><analytic><author><name sortKey="Lu, H" uniqKey="Lu H">H Lu</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Bogoch, Ii" uniqKey="Bogoch I">II Bogoch</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Yuen, Ks" uniqKey="Yuen K">KS Yuen</name></author></analytic></biblStruct><biblStruct></biblStruct><biblStruct><analytic><author><name sortKey="Cunningham, Ac" uniqKey="Cunningham A">AC Cunningham</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Dong, L" uniqKey="Dong L">L Dong</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Liu, C" uniqKey="Liu C">C Liu</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Jin, Z" uniqKey="Jin Z">Z Jin</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Gaulton, A" uniqKey="Gaulton A">A Gaulton</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Davies, M" uniqKey="Davies M">M Davies</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="O Boyle, Nm" uniqKey="O Boyle N">NM O'Boyle</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Chang, Ce" uniqKey="Chang C">CE Chang</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Berman, Hm" uniqKey="Berman H">HM Berman</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Morris, Gm" uniqKey="Morris G">GM Morris</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Trott, O" uniqKey="Trott O">O Trott</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Lu, R" uniqKey="Lu R">R Lu</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Molina, Jm" uniqKey="Molina J">JM Molina</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Rosa, Sgv" uniqKey="Rosa S">SGV Rosa</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Cao, B" uniqKey="Cao B">B Cao</name></author></analytic></biblStruct></listBibl></div1></back></TEI><affiliations><list><country><li>Maroc</li></country></list><tree><country name="Maroc"><noRegion><name sortKey="Hakmi, Mohammed" sort="Hakmi, Mohammed" uniqKey="Hakmi M" first="Mohammed" last="Hakmi">Mohammed Hakmi</name></noRegion><name sortKey="Bouricha, El Mehdi" sort="Bouricha, El Mehdi" uniqKey="Bouricha E" first="El Mehdi" last="Bouricha">El Mehdi Bouricha</name><name sortKey="Harti, Jaouad El" sort="Harti, Jaouad El" uniqKey="Harti J" first="Jaouad El" last="Harti">Jaouad El Harti</name><name sortKey="Ibrahimi, Azeddine" sort="Ibrahimi, Azeddine" uniqKey="Ibrahimi A" 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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