In silico molecular docking analysis for repurposing therapeutics against multiple proteins from SARS-CoV-2.
Identifieur interne : 000F71 ( Main/Corpus ); précédent : 000F70; suivant : 000F72In silico molecular docking analysis for repurposing therapeutics against multiple proteins from SARS-CoV-2.
Auteurs : Rujuta R. Deshpande ; Arpita Pandey Tiwari ; Narendra Nyayanit ; Manisha ModakSource :
- European journal of pharmacology [ 1879-0712 ] ; 2020.
English descriptors
- KwdEn :
- Antiviral Agents (metabolism), Antiviral Agents (pharmacology), Betacoronavirus (drug effects), Betacoronavirus (metabolism), Computer Simulation (MeSH), Drug Repositioning (MeSH), Molecular Docking Simulation (MeSH), Protein Conformation (MeSH), SARS-CoV-2 (MeSH), Viral Proteins (chemistry), Viral Proteins (metabolism).
- MESH :
- chemical , chemistry : Viral Proteins.
- chemical , metabolism : Antiviral Agents, Viral Proteins.
- chemical , pharmacology : Antiviral Agents.
- drug effects : Betacoronavirus.
- metabolism : Betacoronavirus.
- Computer Simulation, Drug Repositioning, Molecular Docking Simulation, Protein Conformation, SARS-CoV-2.
Abstract
SARS-CoV-2 has devastated the world with its rapid spread and fatality. The researchers across the globe are struggling hard to search a drug to treat this infection. Understanding the time constraint, the best approach is to study clinically approved drugs for control of this deadly pandemic of COVID 19. The repurposing of such drugs can be supported with the study of molecular interactions to enhance the possibility of application. The present work is a molecular docking study of proteins responsible for viral propagation namely 3Clpro, Nsp10/16, Spike protein, SARS protein receptor binding domain, Nsp 9 viral single strand binding protein and viral helicase. The protein through virus enters the host cell-human angiotensin-converting enzyme 2 (ACE2) receptor, is also used as a target for molecular docking. The docking was done with most discussed drugs for SARS-CoV-2 like Ritonavir, Lopinavir, Remdesivir, Chloroquine, Hydroxychloroquine (HCQ), routine antiviral drugs like Oseltamivir and Ribavirin. In addition, small molecules with anti-inflammatory actions like Mycophenolic acid (MPA), Pemirolast, Isoniazid and Eriodictyol were also tested. The generated data confirms the potential of Ritonavir, Lopinavir and Remdesivir as a therapeutic candidate against SARS-CoV-2. It is observed that Eriodictyol binds to almost all selected target proteins with good binding energy, suggesting its importance in treatment of COVID 19. Molecular interactions of Ritonavir, Lopinavir and Remdesivir against SARS-CoV-2 proteins enhanced their potential as a candidate drug for treatment of COVID-19. Eriodictyol had emerged as a new repurposing drug that can be used in COVID-19.
DOI: 10.1016/j.ejphar.2020.173430
PubMed: 32758569
PubMed Central: PMC7398085
Links to Exploration step
pubmed:32758569Le document en format XML
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Electronic address: arpitaptiwari@gmail.com.</nlm:affiliation></affiliation></author><author><name sortKey="Nyayanit, Narendra" sort="Nyayanit, Narendra" uniqKey="Nyayanit N" first="Narendra" last="Nyayanit">Narendra Nyayanit</name><affiliation><nlm:affiliation>Department of Zoology, Sir Parashurambhau College, Pune, India. Electronic address: nyayanitnv@yahoo.com.</nlm:affiliation></affiliation></author><author><name sortKey="Modak, Manisha" sort="Modak, Manisha" uniqKey="Modak M" first="Manisha" last="Modak">Manisha Modak</name><affiliation><nlm:affiliation>Department of Zoology, Sir Parashurambhau College, Pune, India. 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Electronic address: nyayanitnv@yahoo.com.</nlm:affiliation></affiliation></author><author><name sortKey="Modak, Manisha" sort="Modak, Manisha" uniqKey="Modak M" first="Manisha" last="Modak">Manisha Modak</name><affiliation><nlm:affiliation>Department of Zoology, Sir Parashurambhau College, Pune, India. Electronic address: manisha_ms@yahoo.com.</nlm:affiliation></affiliation></author></analytic><series><title level="j">European journal of pharmacology</title><idno type="eISSN">1879-0712</idno><imprint><date when="2020" type="published">2020</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Antiviral Agents (metabolism)</term><term>Antiviral Agents (pharmacology)</term><term>Betacoronavirus (drug effects)</term><term>Betacoronavirus (metabolism)</term><term>Computer Simulation (MeSH)</term><term>Drug Repositioning (MeSH)</term><term>Molecular Docking Simulation (MeSH)</term><term>Protein Conformation (MeSH)</term><term>SARS-CoV-2 (MeSH)</term><term>Viral Proteins (chemistry)</term><term>Viral Proteins (metabolism)</term></keywords><keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Viral Proteins</term></keywords><keywords scheme="MESH" type="chemical" qualifier="metabolism" xml:lang="en"><term>Antiviral Agents</term><term>Viral Proteins</term></keywords><keywords scheme="MESH" type="chemical" qualifier="pharmacology" xml:lang="en"><term>Antiviral Agents</term></keywords><keywords scheme="MESH" qualifier="drug effects" xml:lang="en"><term>Betacoronavirus</term></keywords><keywords scheme="MESH" qualifier="metabolism" xml:lang="en"><term>Betacoronavirus</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Computer Simulation</term><term>Drug Repositioning</term><term>Molecular Docking Simulation</term><term>Protein Conformation</term><term>SARS-CoV-2</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">SARS-CoV-2 has devastated the world with its rapid spread and fatality. The researchers across the globe are struggling hard to search a drug to treat this infection. Understanding the time constraint, the best approach is to study clinically approved drugs for control of this deadly pandemic of COVID 19. The repurposing of such drugs can be supported with the study of molecular interactions to enhance the possibility of application. The present work is a molecular docking study of proteins responsible for viral propagation namely 3Clpro, Nsp10/16, Spike protein, SARS protein receptor binding domain, Nsp 9 viral single strand binding protein and viral helicase. The protein through virus enters the host cell-human angiotensin-converting enzyme 2 (ACE2) receptor, is also used as a target for molecular docking. The docking was done with most discussed drugs for SARS-CoV-2 like Ritonavir, Lopinavir, Remdesivir, Chloroquine, Hydroxychloroquine (HCQ), routine antiviral drugs like Oseltamivir and Ribavirin. In addition, small molecules with anti-inflammatory actions like Mycophenolic acid (MPA), Pemirolast, Isoniazid and Eriodictyol were also tested. The generated data confirms the potential of Ritonavir, Lopinavir and Remdesivir as a therapeutic candidate against SARS-CoV-2. It is observed that Eriodictyol binds to almost all selected target proteins with good binding energy, suggesting its importance in treatment of COVID 19. Molecular interactions of Ritonavir, Lopinavir and Remdesivir against SARS-CoV-2 proteins enhanced their potential as a candidate drug for treatment of COVID-19. Eriodictyol had emerged as a new repurposing drug that can be used in COVID-19.</div></front></TEI><pubmed><MedlineCitation Status="MEDLINE" Owner="NLM"><PMID Version="1">32758569</PMID><DateCompleted><Year>2020</Year><Month>10</Month><Day>26</Day></DateCompleted><DateRevised><Year>2021</Year><Month>01</Month><Day>10</Day></DateRevised><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1879-0712</ISSN><JournalIssue CitedMedium="Internet"><Volume>886</Volume><PubDate><Year>2020</Year><Month>Nov</Month><Day>05</Day></PubDate></JournalIssue><Title>European journal of pharmacology</Title><ISOAbbreviation>Eur J Pharmacol</ISOAbbreviation></Journal><ArticleTitle>In silico molecular docking analysis for repurposing therapeutics against multiple proteins from SARS-CoV-2.</ArticleTitle><Pagination><MedlinePgn>173430</MedlinePgn></Pagination><ELocationID EIdType="pii" ValidYN="Y">S0014-2999(20)30522-7</ELocationID><ELocationID EIdType="doi" ValidYN="Y">10.1016/j.ejphar.2020.173430</ELocationID><Abstract><AbstractText>SARS-CoV-2 has devastated the world with its rapid spread and fatality. The researchers across the globe are struggling hard to search a drug to treat this infection. Understanding the time constraint, the best approach is to study clinically approved drugs for control of this deadly pandemic of COVID 19. The repurposing of such drugs can be supported with the study of molecular interactions to enhance the possibility of application. The present work is a molecular docking study of proteins responsible for viral propagation namely 3Clpro, Nsp10/16, Spike protein, SARS protein receptor binding domain, Nsp 9 viral single strand binding protein and viral helicase. The protein through virus enters the host cell-human angiotensin-converting enzyme 2 (ACE2) receptor, is also used as a target for molecular docking. The docking was done with most discussed drugs for SARS-CoV-2 like Ritonavir, Lopinavir, Remdesivir, Chloroquine, Hydroxychloroquine (HCQ), routine antiviral drugs like Oseltamivir and Ribavirin. In addition, small molecules with anti-inflammatory actions like Mycophenolic acid (MPA), Pemirolast, Isoniazid and Eriodictyol were also tested. The generated data confirms the potential of Ritonavir, Lopinavir and Remdesivir as a therapeutic candidate against SARS-CoV-2. It is observed that Eriodictyol binds to almost all selected target proteins with good binding energy, suggesting its importance in treatment of COVID 19. Molecular interactions of Ritonavir, Lopinavir and Remdesivir against SARS-CoV-2 proteins enhanced their potential as a candidate drug for treatment of COVID-19. Eriodictyol had emerged as a new repurposing drug that can be used in COVID-19.</AbstractText><CopyrightInformation>Copyright © 2020 Elsevier B.V. All rights reserved.</CopyrightInformation></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Deshpande</LastName><ForeName>Rujuta R</ForeName><Initials>RR</Initials><AffiliationInfo><Affiliation>PGRC, Department of Zoology, Modern College, Shivajinagar, Pune, India. Electronic address: rujuta.rd@gmail.com.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Tiwari</LastName><ForeName>Arpita Pandey</ForeName><Initials>AP</Initials><AffiliationInfo><Affiliation>Department of Stem Cell and Regenerative Medicine, Center for Interdisciplinary Research, D.Y. Patil Education Society (Institution Deemed to be University), Kolhapur, India. Electronic address: arpitaptiwari@gmail.com.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Nyayanit</LastName><ForeName>Narendra</ForeName><Initials>N</Initials><AffiliationInfo><Affiliation>Department of Zoology, Sir Parashurambhau College, Pune, India. Electronic address: nyayanitnv@yahoo.com.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Modak</LastName><ForeName>Manisha</ForeName><Initials>M</Initials><AffiliationInfo><Affiliation>Department of Zoology, Sir Parashurambhau College, Pune, India. 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