Network analysis and molecular mapping for SARS-CoV-2 to reveal drug targets and repurposing of clinically developed drugs.
Identifieur interne : 000307 ( Main/Exploration ); précédent : 000306; suivant : 000308Network analysis and molecular mapping for SARS-CoV-2 to reveal drug targets and repurposing of clinically developed drugs.
Auteurs : Shweta A. More [Inde] ; Akshay S. Patil [États-Unis] ; Nikhil S. Sakle [Inde] ; Santosh N. Mokale [Inde]Source :
- Virology [ 1096-0341 ] ; 2021.
Descripteurs français
- KwdFr :
- Acide ascorbique (métabolisme), Acide ascorbique (pharmacologie), Acide ascorbique (usage thérapeutique), Antiviraux (métabolisme), Antiviraux (pharmacologie), Antiviraux (usage thérapeutique), Association de médicaments (MeSH), Cartes d'interactions protéiques (MeSH), Cartographie d'interactions entre protéines (MeSH), Développement de médicament (MeSH), Humains (MeSH), Hydroxychloroquine (métabolisme), Hydroxychloroquine (pharmacologie), Hydroxychloroquine (usage thérapeutique), Liaison aux protéines (MeSH), Lopinavir (métabolisme), Lopinavir (pharmacologie), Lopinavir (usage thérapeutique), Repositionnement des médicaments (MeSH), Ritonavir (métabolisme), Ritonavir (pharmacologie), Ritonavir (usage thérapeutique), Réplication virale (effets des médicaments et des substances chimiques), Simulation de docking moléculaire (MeSH), Simulation de dynamique moléculaire (MeSH), Transduction du signal (MeSH).
- MESH :
- effets des médicaments et des substances chimiques : Réplication virale.
- métabolisme : Acide ascorbique, Antiviraux, Hydroxychloroquine, Lopinavir, Ritonavir.
- pharmacologie : Acide ascorbique, Antiviraux, Hydroxychloroquine, Lopinavir, Ritonavir.
- usage thérapeutique : Acide ascorbique, Antiviraux, Hydroxychloroquine, Lopinavir, Ritonavir.
- Association de médicaments, Cartes d'interactions protéiques, Cartographie d'interactions entre protéines, Développement de médicament, Humains, Liaison aux protéines, Repositionnement des médicaments, Simulation de docking moléculaire, Simulation de dynamique moléculaire, Transduction du signal.
English descriptors
- KwdEn :
- Antiviral Agents (metabolism), Antiviral Agents (pharmacology), Antiviral Agents (therapeutic use), Ascorbic Acid (metabolism), Ascorbic Acid (pharmacology), Ascorbic Acid (therapeutic use), COVID-19 (drug therapy), COVID-19 (virology), Drug Development (MeSH), Drug Repositioning (MeSH), Drug Therapy, Combination (MeSH), Humans (MeSH), Hydroxychloroquine (metabolism), Hydroxychloroquine (pharmacology), Hydroxychloroquine (therapeutic use), Lopinavir (metabolism), Lopinavir (pharmacology), Lopinavir (therapeutic use), Molecular Docking Simulation (MeSH), Molecular Dynamics Simulation (MeSH), Protein Binding (MeSH), Protein Interaction Mapping (MeSH), Protein Interaction Maps (MeSH), Ritonavir (metabolism), Ritonavir (pharmacology), Ritonavir (therapeutic use), SARS-CoV-2 (drug effects), SARS-CoV-2 (genetics), SARS-CoV-2 (physiology), Signal Transduction (MeSH), Virus Replication (drug effects).
- MESH :
- chemical , metabolism : Antiviral Agents, Ascorbic Acid, Hydroxychloroquine, Lopinavir, Ritonavir.
- chemical , pharmacology : Antiviral Agents, Ascorbic Acid, Hydroxychloroquine, Lopinavir, Ritonavir.
- chemical , therapeutic use : Antiviral Agents, Ascorbic Acid, Hydroxychloroquine, Lopinavir, Ritonavir.
- drug effects : SARS-CoV-2, Virus Replication.
- drug therapy : COVID-19.
- genetics : SARS-CoV-2.
- physiology : SARS-CoV-2.
- virology : COVID-19.
- Drug Development, Drug Repositioning, Drug Therapy, Combination, Humans, Molecular Docking Simulation, Molecular Dynamics Simulation, Protein Binding, Protein Interaction Mapping, Protein Interaction Maps, Signal Transduction.
Abstract
Novel coronavirus (SARS-CoV-2), turned out to be a global pandemic with unstoppable morbidity and mortality rate. However, till date there is no effective treatment found against SARS-CoV-2. We report on the major in-depth molecular and docking analysis by using antiretroviral (Lopinavir and ritonavir), antimalarial (Hydroxychloroquine), antibiotics (Azithromycin), and dietary supplements (Vitamin C and E) to provide new insight into drug repurposing molecular events involved in SARS-CoV-2. We constructed three drug-target-pathways-disease networks to predict the targets and drugs interactions as well as important pathways involved in SARS-CoV-2. The results suggested that by using the combination of Lopinavir, Ritonavir along with Hydroxychloroquine and Vitamin C may turned out to be the effective line of treatment for SARS-CoV-2 as it shows the involvement of PARP-1, MAPK-8, EGFR, PRKCB, PTGS-2, and BCL-2. Gene ontology biological process analysis further confirmed multiple viral infection-related processes (P < 0.001), including viral life cycle, modulation by virus, C-C chemokine receptor activity, and platelet activation. KEGG pathway analysis involves multiple pathways (P < 0.05), including FoxO, GnRH, ErbB, Neurotrophin, Toll-like receptor, IL-17, TNF, Insulin, HIF-1, JAK-STAT, Estrogen, NF-kappa, Chemokine, VEGF, and Thyroid hormone signaling pathway in SARS-CoV-2. Docking study was carried out to predict the molecular mechanism Thus, the potential drug combinations could reduce viral infectivity, viral replication, and abnormal host inflammatory responses and may be useful for multi-target drugs against SARS-CoV-2.
DOI: 10.1016/j.virol.2020.12.006
PubMed: 33421743
PubMed Central: PMC7834214
Affiliations:
Links toward previous steps (curation, corpus...)
Le document en format XML
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<term>Antiviral Agents (therapeutic use)</term>
<term>Ascorbic Acid (metabolism)</term>
<term>Ascorbic Acid (pharmacology)</term>
<term>Ascorbic Acid (therapeutic use)</term>
<term>COVID-19 (drug therapy)</term>
<term>COVID-19 (virology)</term>
<term>Drug Development (MeSH)</term>
<term>Drug Repositioning (MeSH)</term>
<term>Drug Therapy, Combination (MeSH)</term>
<term>Humans (MeSH)</term>
<term>Hydroxychloroquine (metabolism)</term>
<term>Hydroxychloroquine (pharmacology)</term>
<term>Hydroxychloroquine (therapeutic use)</term>
<term>Lopinavir (metabolism)</term>
<term>Lopinavir (pharmacology)</term>
<term>Lopinavir (therapeutic use)</term>
<term>Molecular Docking Simulation (MeSH)</term>
<term>Molecular Dynamics Simulation (MeSH)</term>
<term>Protein Binding (MeSH)</term>
<term>Protein Interaction Mapping (MeSH)</term>
<term>Protein Interaction Maps (MeSH)</term>
<term>Ritonavir (metabolism)</term>
<term>Ritonavir (pharmacology)</term>
<term>Ritonavir (therapeutic use)</term>
<term>SARS-CoV-2 (drug effects)</term>
<term>SARS-CoV-2 (genetics)</term>
<term>SARS-CoV-2 (physiology)</term>
<term>Signal Transduction (MeSH)</term>
<term>Virus Replication (drug effects)</term>
</keywords>
<keywords scheme="KwdFr" xml:lang="fr"><term>Acide ascorbique (métabolisme)</term>
<term>Acide ascorbique (pharmacologie)</term>
<term>Acide ascorbique (usage thérapeutique)</term>
<term>Antiviraux (métabolisme)</term>
<term>Antiviraux (pharmacologie)</term>
<term>Antiviraux (usage thérapeutique)</term>
<term>Association de médicaments (MeSH)</term>
<term>Cartes d'interactions protéiques (MeSH)</term>
<term>Cartographie d'interactions entre protéines (MeSH)</term>
<term>Développement de médicament (MeSH)</term>
<term>Humains (MeSH)</term>
<term>Hydroxychloroquine (métabolisme)</term>
<term>Hydroxychloroquine (pharmacologie)</term>
<term>Hydroxychloroquine (usage thérapeutique)</term>
<term>Liaison aux protéines (MeSH)</term>
<term>Lopinavir (métabolisme)</term>
<term>Lopinavir (pharmacologie)</term>
<term>Lopinavir (usage thérapeutique)</term>
<term>Repositionnement des médicaments (MeSH)</term>
<term>Ritonavir (métabolisme)</term>
<term>Ritonavir (pharmacologie)</term>
<term>Ritonavir (usage thérapeutique)</term>
<term>Réplication virale (effets des médicaments et des substances chimiques)</term>
<term>Simulation de docking moléculaire (MeSH)</term>
<term>Simulation de dynamique moléculaire (MeSH)</term>
<term>Transduction du signal (MeSH)</term>
</keywords>
<keywords scheme="MESH" type="chemical" qualifier="metabolism" xml:lang="en"><term>Antiviral Agents</term>
<term>Ascorbic Acid</term>
<term>Hydroxychloroquine</term>
<term>Lopinavir</term>
<term>Ritonavir</term>
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<keywords scheme="MESH" type="chemical" qualifier="pharmacology" xml:lang="en"><term>Antiviral Agents</term>
<term>Ascorbic Acid</term>
<term>Hydroxychloroquine</term>
<term>Lopinavir</term>
<term>Ritonavir</term>
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<keywords scheme="MESH" type="chemical" qualifier="therapeutic use" xml:lang="en"><term>Antiviral Agents</term>
<term>Ascorbic Acid</term>
<term>Hydroxychloroquine</term>
<term>Lopinavir</term>
<term>Ritonavir</term>
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<keywords scheme="MESH" qualifier="drug effects" xml:lang="en"><term>SARS-CoV-2</term>
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<term>Antiviraux</term>
<term>Hydroxychloroquine</term>
<term>Lopinavir</term>
<term>Ritonavir</term>
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<keywords scheme="MESH" qualifier="pharmacologie" xml:lang="fr"><term>Acide ascorbique</term>
<term>Antiviraux</term>
<term>Hydroxychloroquine</term>
<term>Lopinavir</term>
<term>Ritonavir</term>
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<keywords scheme="MESH" qualifier="physiology" xml:lang="en"><term>SARS-CoV-2</term>
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<keywords scheme="MESH" qualifier="usage thérapeutique" xml:lang="fr"><term>Acide ascorbique</term>
<term>Antiviraux</term>
<term>Hydroxychloroquine</term>
<term>Lopinavir</term>
<term>Ritonavir</term>
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<keywords scheme="MESH" qualifier="virology" xml:lang="en"><term>COVID-19</term>
</keywords>
<keywords scheme="MESH" xml:lang="en"><term>Drug Development</term>
<term>Drug Repositioning</term>
<term>Drug Therapy, Combination</term>
<term>Humans</term>
<term>Molecular Docking Simulation</term>
<term>Molecular Dynamics Simulation</term>
<term>Protein Binding</term>
<term>Protein Interaction Mapping</term>
<term>Protein Interaction Maps</term>
<term>Signal Transduction</term>
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<term>Cartes d'interactions protéiques</term>
<term>Cartographie d'interactions entre protéines</term>
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<term>Humains</term>
<term>Liaison aux protéines</term>
<term>Repositionnement des médicaments</term>
<term>Simulation de docking moléculaire</term>
<term>Simulation de dynamique moléculaire</term>
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<front><div type="abstract" xml:lang="en">Novel coronavirus (SARS-CoV-2), turned out to be a global pandemic with unstoppable morbidity and mortality rate. However, till date there is no effective treatment found against SARS-CoV-2. We report on the major in-depth molecular and docking analysis by using antiretroviral (Lopinavir and ritonavir), antimalarial (Hydroxychloroquine), antibiotics (Azithromycin), and dietary supplements (Vitamin C and E) to provide new insight into drug repurposing molecular events involved in SARS-CoV-2. We constructed three drug-target-pathways-disease networks to predict the targets and drugs interactions as well as important pathways involved in SARS-CoV-2. The results suggested that by using the combination of Lopinavir, Ritonavir along with Hydroxychloroquine and Vitamin C may turned out to be the effective line of treatment for SARS-CoV-2 as it shows the involvement of PARP-1, MAPK-8, EGFR, PRKCB, PTGS-2, and BCL-2. Gene ontology biological process analysis further confirmed multiple viral infection-related processes (P < 0.001), including viral life cycle, modulation by virus, C-C chemokine receptor activity, and platelet activation. KEGG pathway analysis involves multiple pathways (P < 0.05), including FoxO, GnRH, ErbB, Neurotrophin, Toll-like receptor, IL-17, TNF, Insulin, HIF-1, JAK-STAT, Estrogen, NF-kappa, Chemokine, VEGF, and Thyroid hormone signaling pathway in SARS-CoV-2. Docking study was carried out to predict the molecular mechanism Thus, the potential drug combinations could reduce viral infectivity, viral replication, and abnormal host inflammatory responses and may be useful for multi-target drugs against SARS-CoV-2.</div>
</front>
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<Abstract><AbstractText>Novel coronavirus (SARS-CoV-2), turned out to be a global pandemic with unstoppable morbidity and mortality rate. However, till date there is no effective treatment found against SARS-CoV-2. We report on the major in-depth molecular and docking analysis by using antiretroviral (Lopinavir and ritonavir), antimalarial (Hydroxychloroquine), antibiotics (Azithromycin), and dietary supplements (Vitamin C and E) to provide new insight into drug repurposing molecular events involved in SARS-CoV-2. We constructed three drug-target-pathways-disease networks to predict the targets and drugs interactions as well as important pathways involved in SARS-CoV-2. The results suggested that by using the combination of Lopinavir, Ritonavir along with Hydroxychloroquine and Vitamin C may turned out to be the effective line of treatment for SARS-CoV-2 as it shows the involvement of PARP-1, MAPK-8, EGFR, PRKCB, PTGS-2, and BCL-2. Gene ontology biological process analysis further confirmed multiple viral infection-related processes (P < 0.001), including viral life cycle, modulation by virus, C-C chemokine receptor activity, and platelet activation. KEGG pathway analysis involves multiple pathways (P < 0.05), including FoxO, GnRH, ErbB, Neurotrophin, Toll-like receptor, IL-17, TNF, Insulin, HIF-1, JAK-STAT, Estrogen, NF-kappa, Chemokine, VEGF, and Thyroid hormone signaling pathway in SARS-CoV-2. Docking study was carried out to predict the molecular mechanism Thus, the potential drug combinations could reduce viral infectivity, viral replication, and abnormal host inflammatory responses and may be useful for multi-target drugs against SARS-CoV-2.</AbstractText>
<CopyrightInformation>Copyright © 2020 Elsevier Inc. All rights reserved.</CopyrightInformation>
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<AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>More</LastName>
<ForeName>Shweta A</ForeName>
<Initials>SA</Initials>
<AffiliationInfo><Affiliation>Dr. Rafiq Zakaria Campus, Y. B. Chavan College of Pharmacy, Aurangabad, 431001, Maharashtra, India.</Affiliation>
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<Initials>AS</Initials>
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<ForeName>Nikhil S</ForeName>
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</AffiliationInfo>
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<ForeName>Santosh N</ForeName>
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<QualifierName UI="Q000821" MajorTopicYN="N">virology</QualifierName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D000076722" MajorTopicYN="N">Drug Development</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D058492" MajorTopicYN="Y">Drug Repositioning</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D004359" MajorTopicYN="N">Drug Therapy, Combination</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D006801" MajorTopicYN="N">Humans</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D006886" MajorTopicYN="N">Hydroxychloroquine</DescriptorName>
<QualifierName UI="Q000378" MajorTopicYN="N">metabolism</QualifierName>
<QualifierName UI="Q000494" MajorTopicYN="N">pharmacology</QualifierName>
<QualifierName UI="Q000627" MajorTopicYN="N">therapeutic use</QualifierName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D061466" MajorTopicYN="N">Lopinavir</DescriptorName>
<QualifierName UI="Q000378" MajorTopicYN="N">metabolism</QualifierName>
<QualifierName UI="Q000494" MajorTopicYN="N">pharmacology</QualifierName>
<QualifierName UI="Q000627" MajorTopicYN="N">therapeutic use</QualifierName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D062105" MajorTopicYN="N">Molecular Docking Simulation</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D056004" MajorTopicYN="N">Molecular Dynamics Simulation</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D011485" MajorTopicYN="N">Protein Binding</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D025941" MajorTopicYN="N">Protein Interaction Mapping</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D060066" MajorTopicYN="N">Protein Interaction Maps</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D019438" MajorTopicYN="N">Ritonavir</DescriptorName>
<QualifierName UI="Q000378" MajorTopicYN="N">metabolism</QualifierName>
<QualifierName UI="Q000494" MajorTopicYN="N">pharmacology</QualifierName>
<QualifierName UI="Q000627" MajorTopicYN="N">therapeutic use</QualifierName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D000086402" MajorTopicYN="N">SARS-CoV-2</DescriptorName>
<QualifierName UI="Q000187" MajorTopicYN="Y">drug effects</QualifierName>
<QualifierName UI="Q000235" MajorTopicYN="N">genetics</QualifierName>
<QualifierName UI="Q000502" MajorTopicYN="N">physiology</QualifierName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D015398" MajorTopicYN="N">Signal Transduction</DescriptorName>
</MeshHeading>
<MeshHeading><DescriptorName UI="D014779" MajorTopicYN="N">Virus Replication</DescriptorName>
<QualifierName UI="Q000187" MajorTopicYN="N">drug effects</QualifierName>
</MeshHeading>
</MeshHeadingList>
<KeywordList Owner="NOTNLM"><Keyword MajorTopicYN="Y">Drug repurposing</Keyword>
<Keyword MajorTopicYN="Y">Molecular docking</Keyword>
<Keyword MajorTopicYN="Y">Molecular mechanism</Keyword>
<Keyword MajorTopicYN="Y">SARS–CoV–2</Keyword>
</KeywordList>
</MedlineCitation>
<PubmedData><History><PubMedPubDate PubStatus="received"><Year>2020</Year>
<Month>06</Month>
<Day>02</Day>
</PubMedPubDate>
<PubMedPubDate PubStatus="revised"><Year>2020</Year>
<Month>11</Month>
<Day>23</Day>
</PubMedPubDate>
<PubMedPubDate PubStatus="accepted"><Year>2020</Year>
<Month>12</Month>
<Day>13</Day>
</PubMedPubDate>
<PubMedPubDate PubStatus="pubmed"><Year>2021</Year>
<Month>1</Month>
<Day>10</Day>
<Hour>6</Hour>
<Minute>0</Minute>
</PubMedPubDate>
<PubMedPubDate PubStatus="medline"><Year>2021</Year>
<Month>2</Month>
<Day>16</Day>
<Hour>6</Hour>
<Minute>0</Minute>
</PubMedPubDate>
<PubMedPubDate PubStatus="entrez"><Year>2021</Year>
<Month>1</Month>
<Day>9</Day>
<Hour>20</Hour>
<Minute>11</Minute>
</PubMedPubDate>
</History>
<PublicationStatus>ppublish</PublicationStatus>
<ArticleIdList><ArticleId IdType="pubmed">33421743</ArticleId>
<ArticleId IdType="pii">S0042-6822(20)30246-4</ArticleId>
<ArticleId IdType="doi">10.1016/j.virol.2020.12.006</ArticleId>
<ArticleId IdType="pmc">PMC7834214</ArticleId>
</ArticleIdList>
</PubmedData>
</pubmed>
<affiliations><list><country><li>Inde</li>
<li>États-Unis</li>
</country>
<region><li>Ohio</li>
</region>
</list>
<tree><country name="Inde"><noRegion><name sortKey="More, Shweta A" sort="More, Shweta A" uniqKey="More S" first="Shweta A" last="More">Shweta A. More</name>
</noRegion>
<name sortKey="Mokale, Santosh N" sort="Mokale, Santosh N" uniqKey="Mokale S" first="Santosh N" last="Mokale">Santosh N. Mokale</name>
<name sortKey="Sakle, Nikhil S" sort="Sakle, Nikhil S" uniqKey="Sakle N" first="Nikhil S" last="Sakle">Nikhil S. Sakle</name>
</country>
<country name="États-Unis"><region name="Ohio"><name sortKey="Patil, Akshay S" sort="Patil, Akshay S" uniqKey="Patil A" first="Akshay S" last="Patil">Akshay S. Patil</name>
</region>
</country>
</tree>
</affiliations>
</record>
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