Molecular dynamics analysis of phytochemicals from Ageratina adenophora against COVID-19 main protease (Mpro) and human angiotensin-converting enzyme 2 (ACE2).
Identifieur interne : 000329 ( Main/Exploration ); précédent : 000328; suivant : 000330Molecular dynamics analysis of phytochemicals from Ageratina adenophora against COVID-19 main protease (Mpro) and human angiotensin-converting enzyme 2 (ACE2).
Auteurs : Netra Prasad Neupane [Inde] ; Abhishek Kumar Karn [Inde] ; Imdad Husen Mukeri [Inde] ; Prateek Pathak [Russie] ; Praveen Kumar [Inde] ; Samayaditya Singh [Inde] ; Insaf Ahmed Qureshi [Inde] ; Tarun Jha [Inde] ; Amita Verma [Inde]Source :
- Biocatalysis and agricultural biotechnology [ 1878-8181 ] ; 2021.
Abstract
The outbreak of COVID-19 created unprecedented strain in the healthcare system. Various research revealed that COVID-19 main protease (Mpro) and human angiotensin-converting enzyme 2 (ACE2) are responsible for viral replication and entry into the human body, respectively. Blocking the activity of these enzymes gives a potential therapeutic target for the COVID-19. The objective of the study was to explore phytochemicals from Ageratina adenophora against SARS-CoV-2 through in-silico studies. In this study, 34 phytochemicals of A. adenophora were docked with Mpro and ACE2 through AutoDock Tools-1.5.6 and their binding affinity was studied. Phytochemicals with higher affinity have been chosen for further molecular dynamics simulations to determine the stability with target protein. Molecular dynamics simulations were studied on GROMACS 5.1.4 version. Furthermore, 5-β-glucosyl-7-demethoxy-encecalin (5GDE) and 2-oxocadinan-3,6(11)-dien-12,7-olide (BODO) were found to be potential blockers with excellent binding affinity with Mpro and ACE2 than their native inhibitors remdesivir and hydroxychloroquine respectively. The drug likeness study and pharmacokinetics of the phytoconstituents present in A. adenophora provide an excellent support for the lead drug discovery against COVID-19.
DOI: 10.1016/j.bcab.2021.101924
PubMed: 33527003
PubMed Central: PMC7839396
Affiliations:
Links toward previous steps (curation, corpus...)
Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Molecular dynamics analysis of phytochemicals from <i>Ageratina adenophora</i> against COVID-19 main protease (M<sup>pro</sup>) and human angiotensin-converting enzyme 2 (ACE2).</title><author><name sortKey="Neupane, Netra Prasad" sort="Neupane, Netra Prasad" uniqKey="Neupane N" first="Netra Prasad" last="Neupane">Netra Prasad Neupane</name><affiliation wicri:level="1"><nlm:affiliation>Bioorganic and Medicinal Chemistry Research Laboratory, Department of Pharmaceutical Sciences, Sam Higginbottom University of Agriculture, Technology and Sciences, Allahabad, 211007, India.</nlm:affiliation><country xml:lang="fr">Inde</country><wicri:regionArea>Bioorganic and Medicinal Chemistry Research Laboratory, Department of Pharmaceutical Sciences, Sam Higginbottom University of Agriculture, Technology and Sciences, Allahabad, 211007</wicri:regionArea><wicri:noRegion>211007</wicri:noRegion></affiliation></author><author><name sortKey="Karn, Abhishek Kumar" sort="Karn, Abhishek Kumar" uniqKey="Karn A" first="Abhishek Kumar" last="Karn">Abhishek Kumar Karn</name><affiliation wicri:level="1"><nlm:affiliation>Bioorganic and Medicinal Chemistry Research Laboratory, Department of Pharmaceutical Sciences, Sam Higginbottom University of Agriculture, Technology and Sciences, Allahabad, 211007, India.</nlm:affiliation><country xml:lang="fr">Inde</country><wicri:regionArea>Bioorganic and Medicinal Chemistry Research Laboratory, Department of Pharmaceutical Sciences, Sam Higginbottom University of Agriculture, Technology and Sciences, Allahabad, 211007</wicri:regionArea><wicri:noRegion>211007</wicri:noRegion></affiliation></author><author><name sortKey="Mukeri, Imdad Husen" sort="Mukeri, Imdad Husen" uniqKey="Mukeri I" first="Imdad Husen" last="Mukeri">Imdad Husen Mukeri</name><affiliation wicri:level="1"><nlm:affiliation>Bioorganic and Medicinal Chemistry Research Laboratory, Department of Pharmaceutical Sciences, Sam Higginbottom University of Agriculture, Technology and Sciences, Allahabad, 211007, India.</nlm:affiliation><country xml:lang="fr">Inde</country><wicri:regionArea>Bioorganic and Medicinal Chemistry Research Laboratory, Department of Pharmaceutical Sciences, Sam Higginbottom University of Agriculture, Technology and Sciences, Allahabad, 211007</wicri:regionArea><wicri:noRegion>211007</wicri:noRegion></affiliation></author><author><name sortKey="Pathak, Prateek" sort="Pathak, Prateek" uniqKey="Pathak P" first="Prateek" last="Pathak">Prateek Pathak</name><affiliation wicri:level="1"><nlm:affiliation>Laboratory of Computational Modeling of Drugs, Higher Medical and Biological School, South Ural State University, Chelyabinsk, Russia.</nlm:affiliation><country xml:lang="fr">Russie</country><wicri:regionArea>Laboratory of Computational Modeling of Drugs, Higher Medical and Biological School, South Ural State University, Chelyabinsk</wicri:regionArea><wicri:noRegion>Chelyabinsk</wicri:noRegion></affiliation></author><author><name sortKey="Kumar, Praveen" sort="Kumar, Praveen" uniqKey="Kumar P" first="Praveen" last="Kumar">Praveen Kumar</name><affiliation wicri:level="1"><nlm:affiliation>Uttar Pradesh University of Medical Sciences, Faculty of Pharmacy, Saifai, UP, 206130, India.</nlm:affiliation><country xml:lang="fr">Inde</country><wicri:regionArea>Uttar Pradesh University of Medical Sciences, Faculty of Pharmacy, Saifai, UP, 206130</wicri:regionArea><wicri:noRegion>206130</wicri:noRegion></affiliation></author><author><name sortKey="Singh, Samayaditya" sort="Singh, Samayaditya" uniqKey="Singh S" first="Samayaditya" last="Singh">Samayaditya Singh</name><affiliation wicri:level="1"><nlm:affiliation>Department of Biotechnology and Bioinformatics, School of Life Sciences, University of Hyderabad, Hyderabad, 500046, Telangana, India.</nlm:affiliation><country xml:lang="fr">Inde</country><wicri:regionArea>Department of Biotechnology and Bioinformatics, School of Life Sciences, University of Hyderabad, Hyderabad, 500046, Telangana</wicri:regionArea><wicri:noRegion>Telangana</wicri:noRegion></affiliation></author><author><name sortKey="Qureshi, Insaf Ahmed" sort="Qureshi, Insaf Ahmed" uniqKey="Qureshi I" first="Insaf Ahmed" last="Qureshi">Insaf Ahmed Qureshi</name><affiliation wicri:level="1"><nlm:affiliation>Department of Biotechnology and Bioinformatics, School of Life Sciences, University of Hyderabad, Hyderabad, 500046, Telangana, India.</nlm:affiliation><country xml:lang="fr">Inde</country><wicri:regionArea>Department of Biotechnology and Bioinformatics, School of Life Sciences, University of Hyderabad, Hyderabad, 500046, Telangana</wicri:regionArea><wicri:noRegion>Telangana</wicri:noRegion></affiliation></author><author><name sortKey="Jha, Tarun" sort="Jha, Tarun" uniqKey="Jha T" first="Tarun" last="Jha">Tarun Jha</name><affiliation wicri:level="1"><nlm:affiliation>Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032, India.</nlm:affiliation><country xml:lang="fr">Inde</country><wicri:regionArea>Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032</wicri:regionArea><wicri:noRegion>700032</wicri:noRegion></affiliation></author><author><name sortKey="Verma, Amita" sort="Verma, Amita" uniqKey="Verma A" first="Amita" last="Verma">Amita Verma</name><affiliation wicri:level="1"><nlm:affiliation>Bioorganic and Medicinal Chemistry Research Laboratory, Department of Pharmaceutical Sciences, Sam Higginbottom University of Agriculture, Technology and Sciences, Allahabad, 211007, India.</nlm:affiliation><country xml:lang="fr">Inde</country><wicri:regionArea>Bioorganic and Medicinal Chemistry Research Laboratory, Department of Pharmaceutical Sciences, Sam Higginbottom University of Agriculture, Technology and Sciences, Allahabad, 211007</wicri:regionArea><wicri:noRegion>211007</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PubMed</idno><date when="2021">2021</date><idno type="RBID">pubmed:33527003</idno><idno type="pmid">33527003</idno><idno type="doi">10.1016/j.bcab.2021.101924</idno><idno type="pmc">PMC7839396</idno><idno type="wicri:Area/Main/Corpus">000404</idno><idno type="wicri:explorRef" wicri:stream="Main" wicri:step="Corpus" wicri:corpus="PubMed">000404</idno><idno type="wicri:Area/Main/Curation">000404</idno><idno type="wicri:explorRef" wicri:stream="Main" wicri:step="Curation">000404</idno><idno type="wicri:Area/Main/Exploration">000404</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en">Molecular dynamics analysis of phytochemicals from <i>Ageratina adenophora</i> against COVID-19 main protease (M<sup>pro</sup>) and human angiotensin-converting enzyme 2 (ACE2).</title><author><name sortKey="Neupane, Netra Prasad" sort="Neupane, Netra Prasad" uniqKey="Neupane N" first="Netra Prasad" last="Neupane">Netra Prasad Neupane</name><affiliation wicri:level="1"><nlm:affiliation>Bioorganic and Medicinal Chemistry Research Laboratory, Department of Pharmaceutical Sciences, Sam Higginbottom University of Agriculture, Technology and Sciences, Allahabad, 211007, India.</nlm:affiliation><country xml:lang="fr">Inde</country><wicri:regionArea>Bioorganic and Medicinal Chemistry Research Laboratory, Department of Pharmaceutical Sciences, Sam Higginbottom University of Agriculture, Technology and Sciences, Allahabad, 211007</wicri:regionArea><wicri:noRegion>211007</wicri:noRegion></affiliation></author><author><name sortKey="Karn, Abhishek Kumar" sort="Karn, Abhishek Kumar" uniqKey="Karn A" first="Abhishek Kumar" last="Karn">Abhishek Kumar Karn</name><affiliation wicri:level="1"><nlm:affiliation>Bioorganic and Medicinal Chemistry Research Laboratory, Department of Pharmaceutical Sciences, Sam Higginbottom University of Agriculture, Technology and Sciences, Allahabad, 211007, India.</nlm:affiliation><country xml:lang="fr">Inde</country><wicri:regionArea>Bioorganic and Medicinal Chemistry Research Laboratory, Department of Pharmaceutical Sciences, Sam Higginbottom University of Agriculture, Technology and Sciences, Allahabad, 211007</wicri:regionArea><wicri:noRegion>211007</wicri:noRegion></affiliation></author><author><name sortKey="Mukeri, Imdad Husen" sort="Mukeri, Imdad Husen" uniqKey="Mukeri I" first="Imdad Husen" last="Mukeri">Imdad Husen Mukeri</name><affiliation wicri:level="1"><nlm:affiliation>Bioorganic and Medicinal Chemistry Research Laboratory, Department of Pharmaceutical Sciences, Sam Higginbottom University of Agriculture, Technology and Sciences, Allahabad, 211007, India.</nlm:affiliation><country xml:lang="fr">Inde</country><wicri:regionArea>Bioorganic and Medicinal Chemistry Research Laboratory, Department of Pharmaceutical Sciences, Sam Higginbottom University of Agriculture, Technology and Sciences, Allahabad, 211007</wicri:regionArea><wicri:noRegion>211007</wicri:noRegion></affiliation></author><author><name sortKey="Pathak, Prateek" sort="Pathak, Prateek" uniqKey="Pathak P" first="Prateek" last="Pathak">Prateek Pathak</name><affiliation wicri:level="1"><nlm:affiliation>Laboratory of Computational Modeling of Drugs, Higher Medical and Biological School, South Ural State University, Chelyabinsk, Russia.</nlm:affiliation><country xml:lang="fr">Russie</country><wicri:regionArea>Laboratory of Computational Modeling of Drugs, Higher Medical and Biological School, South Ural State University, Chelyabinsk</wicri:regionArea><wicri:noRegion>Chelyabinsk</wicri:noRegion></affiliation></author><author><name sortKey="Kumar, Praveen" sort="Kumar, Praveen" uniqKey="Kumar P" first="Praveen" last="Kumar">Praveen Kumar</name><affiliation wicri:level="1"><nlm:affiliation>Uttar Pradesh University of Medical Sciences, Faculty of Pharmacy, Saifai, UP, 206130, India.</nlm:affiliation><country xml:lang="fr">Inde</country><wicri:regionArea>Uttar Pradesh University of Medical Sciences, Faculty of Pharmacy, Saifai, UP, 206130</wicri:regionArea><wicri:noRegion>206130</wicri:noRegion></affiliation></author><author><name sortKey="Singh, Samayaditya" sort="Singh, Samayaditya" uniqKey="Singh S" first="Samayaditya" last="Singh">Samayaditya Singh</name><affiliation wicri:level="1"><nlm:affiliation>Department of Biotechnology and Bioinformatics, School of Life Sciences, University of Hyderabad, Hyderabad, 500046, Telangana, India.</nlm:affiliation><country xml:lang="fr">Inde</country><wicri:regionArea>Department of Biotechnology and Bioinformatics, School of Life Sciences, University of Hyderabad, Hyderabad, 500046, Telangana</wicri:regionArea><wicri:noRegion>Telangana</wicri:noRegion></affiliation></author><author><name sortKey="Qureshi, Insaf Ahmed" sort="Qureshi, Insaf Ahmed" uniqKey="Qureshi I" first="Insaf Ahmed" last="Qureshi">Insaf Ahmed Qureshi</name><affiliation wicri:level="1"><nlm:affiliation>Department of Biotechnology and Bioinformatics, School of Life Sciences, University of Hyderabad, Hyderabad, 500046, Telangana, India.</nlm:affiliation><country xml:lang="fr">Inde</country><wicri:regionArea>Department of Biotechnology and Bioinformatics, School of Life Sciences, University of Hyderabad, Hyderabad, 500046, Telangana</wicri:regionArea><wicri:noRegion>Telangana</wicri:noRegion></affiliation></author><author><name sortKey="Jha, Tarun" sort="Jha, Tarun" uniqKey="Jha T" first="Tarun" last="Jha">Tarun Jha</name><affiliation wicri:level="1"><nlm:affiliation>Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032, India.</nlm:affiliation><country xml:lang="fr">Inde</country><wicri:regionArea>Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032</wicri:regionArea><wicri:noRegion>700032</wicri:noRegion></affiliation></author><author><name sortKey="Verma, Amita" sort="Verma, Amita" uniqKey="Verma A" first="Amita" last="Verma">Amita Verma</name><affiliation wicri:level="1"><nlm:affiliation>Bioorganic and Medicinal Chemistry Research Laboratory, Department of Pharmaceutical Sciences, Sam Higginbottom University of Agriculture, Technology and Sciences, Allahabad, 211007, India.</nlm:affiliation><country xml:lang="fr">Inde</country><wicri:regionArea>Bioorganic and Medicinal Chemistry Research Laboratory, Department of Pharmaceutical Sciences, Sam Higginbottom University of Agriculture, Technology and Sciences, Allahabad, 211007</wicri:regionArea><wicri:noRegion>211007</wicri:noRegion></affiliation></author></analytic><series><title level="j">Biocatalysis and agricultural biotechnology</title><idno type="ISSN">1878-8181</idno><imprint><date when="2021" type="published">2021</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">The outbreak of COVID-19 created unprecedented strain in the healthcare system. Various research revealed that COVID-19 main protease (M<sup>pro</sup>) and human angiotensin-converting enzyme 2 (ACE2) are responsible for viral replication and entry into the human body, respectively. Blocking the activity of these enzymes gives a potential therapeutic target for the COVID-19. The objective of the study was to explore phytochemicals from <i>Ageratina adenophora</i> against SARS-CoV-2 through <i>in-silico</i> studies. In this study, 34 phytochemicals of <i>A. adenophora</i> were docked with M<sup>pro</sup> and ACE2 through AutoDock Tools-1.5.6 and their binding affinity was studied. Phytochemicals with higher affinity have been chosen for further molecular dynamics simulations to determine the stability with target protein. Molecular dynamics simulations were studied on GROMACS 5.1.4 version. Furthermore, 5-β-glucosyl-7-demethoxy-encecalin (5GDE) and 2-oxocadinan-3,6(11)-dien-12,7-olide (BODO) were found to be potential blockers with excellent binding affinity with Mpro and ACE2 than their native inhibitors remdesivir and hydroxychloroquine respectively. The drug likeness study and pharmacokinetics of the phytoconstituents present in A. adenophora provide an excellent support for the lead drug discovery against COVID-19.</div></front></TEI><pubmed><MedlineCitation Status="PubMed-not-MEDLINE" Owner="NLM"><PMID Version="1">33527003</PMID><DateRevised><Year>2021</Year><Month>02</Month><Day>08</Day></DateRevised><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Print">1878-8181</ISSN><JournalIssue CitedMedium="Print"><Volume>32</Volume><PubDate><Year>2021</Year><Month>Mar</Month></PubDate></JournalIssue><Title>Biocatalysis and agricultural biotechnology</Title><ISOAbbreviation>Biocatal Agric Biotechnol</ISOAbbreviation></Journal><ArticleTitle>Molecular dynamics analysis of phytochemicals from <i>Ageratina adenophora</i> against COVID-19 main protease (M<sup>pro</sup>) and human angiotensin-converting enzyme 2 (ACE2).</ArticleTitle><Pagination><MedlinePgn>101924</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1016/j.bcab.2021.101924</ELocationID><Abstract><AbstractText>The outbreak of COVID-19 created unprecedented strain in the healthcare system. Various research revealed that COVID-19 main protease (M<sup>pro</sup>) and human angiotensin-converting enzyme 2 (ACE2) are responsible for viral replication and entry into the human body, respectively. Blocking the activity of these enzymes gives a potential therapeutic target for the COVID-19. The objective of the study was to explore phytochemicals from <i>Ageratina adenophora</i> against SARS-CoV-2 through <i>in-silico</i> studies. In this study, 34 phytochemicals of <i>A. adenophora</i> were docked with M<sup>pro</sup> and ACE2 through AutoDock Tools-1.5.6 and their binding affinity was studied. Phytochemicals with higher affinity have been chosen for further molecular dynamics simulations to determine the stability with target protein. Molecular dynamics simulations were studied on GROMACS 5.1.4 version. Furthermore, 5-β-glucosyl-7-demethoxy-encecalin (5GDE) and 2-oxocadinan-3,6(11)-dien-12,7-olide (BODO) were found to be potential blockers with excellent binding affinity with Mpro and ACE2 than their native inhibitors remdesivir and hydroxychloroquine respectively. The drug likeness study and pharmacokinetics of the phytoconstituents present in A. adenophora provide an excellent support for the lead drug discovery against COVID-19.</AbstractText><CopyrightInformation>© 2021 Elsevier Ltd. All rights reserved.</CopyrightInformation></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Neupane</LastName><ForeName>Netra Prasad</ForeName><Initials>NP</Initials><AffiliationInfo><Affiliation>Bioorganic and Medicinal Chemistry Research Laboratory, Department of Pharmaceutical Sciences, Sam Higginbottom University of Agriculture, Technology and Sciences, Allahabad, 211007, India.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Karn</LastName><ForeName>Abhishek Kumar</ForeName><Initials>AK</Initials><AffiliationInfo><Affiliation>Bioorganic and Medicinal Chemistry Research Laboratory, Department of Pharmaceutical Sciences, Sam Higginbottom University of Agriculture, Technology and Sciences, Allahabad, 211007, India.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Mukeri</LastName><ForeName>Imdad Husen</ForeName><Initials>IH</Initials><AffiliationInfo><Affiliation>Bioorganic and Medicinal Chemistry Research Laboratory, Department of Pharmaceutical Sciences, Sam Higginbottom University of Agriculture, Technology and Sciences, Allahabad, 211007, India.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Pathak</LastName><ForeName>Prateek</ForeName><Initials>P</Initials><AffiliationInfo><Affiliation>Laboratory of Computational Modeling of Drugs, Higher Medical and Biological School, South Ural State University, Chelyabinsk, Russia.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Kumar</LastName><ForeName>Praveen</ForeName><Initials>P</Initials><AffiliationInfo><Affiliation>Uttar Pradesh University of Medical Sciences, Faculty of Pharmacy, Saifai, UP, 206130, India.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Singh</LastName><ForeName>Samayaditya</ForeName><Initials>S</Initials><AffiliationInfo><Affiliation>Department of Biotechnology and Bioinformatics, School of Life Sciences, University of Hyderabad, Hyderabad, 500046, Telangana, India.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Qureshi</LastName><ForeName>Insaf Ahmed</ForeName><Initials>IA</Initials><AffiliationInfo><Affiliation>Department of Biotechnology and Bioinformatics, School of Life Sciences, University of Hyderabad, Hyderabad, 500046, Telangana, India.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Jha</LastName><ForeName>Tarun</ForeName><Initials>T</Initials><AffiliationInfo><Affiliation>Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700032, India.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Verma</LastName><ForeName>Amita</ForeName><Initials>A</Initials><AffiliationInfo><Affiliation>Bioorganic and Medicinal Chemistry Research Laboratory, Department of Pharmaceutical Sciences, Sam Higginbottom University of Agriculture, Technology and Sciences, Allahabad, 211007, India.</Affiliation></AffiliationInfo></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2021</Year><Month>01</Month><Day>27</Day></ArticleDate></Article><MedlineJournalInfo><Country>United States</Country><MedlineTA>Biocatal Agric Biotechnol</MedlineTA><NlmUniqueID>101589270</NlmUniqueID><ISSNLinking>1878-8181</ISSNLinking></MedlineJournalInfo><KeywordList Owner="NOTNLM"><Keyword MajorTopicYN="N">Ageratina adenophora</Keyword><Keyword MajorTopicYN="N">Angiotensin-converting enzyme</Keyword><Keyword MajorTopicYN="N">COVID-19</Keyword><Keyword MajorTopicYN="N">Main protease</Keyword><Keyword MajorTopicYN="N">Molecular docking</Keyword></KeywordList><CoiStatement>Authors have no conflict of interest regarding this article.</CoiStatement></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="received"><Year>2020</Year><Month>10</Month><Day>20</Day></PubMedPubDate><PubMedPubDate PubStatus="revised"><Year>2020</Year><Month>12</Month><Day>19</Day></PubMedPubDate><PubMedPubDate PubStatus="accepted"><Year>2021</Year><Month>01</Month><Day>19</Day></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2021</Year><Month>2</Month><Day>3</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2021</Year><Month>2</Month><Day>3</Day><Hour>6</Hour><Minute>1</Minute></PubMedPubDate><PubMedPubDate PubStatus="entrez"><Year>2021</Year><Month>2</Month><Day>2</Day><Hour>6</Hour><Minute>10</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">33527003</ArticleId><ArticleId IdType="doi">10.1016/j.bcab.2021.101924</ArticleId><ArticleId IdType="pii">S1878-8181(21)00020-7</ArticleId><ArticleId IdType="pmc">PMC7839396</ArticleId></ArticleIdList><pmc-dir>pmcsd</pmc-dir>
</PubmedData></pubmed><affiliations><list><country><li>Inde</li><li>Russie</li></country></list><tree><country name="Inde"><noRegion><name sortKey="Neupane, Netra Prasad" sort="Neupane, Netra Prasad" uniqKey="Neupane N" first="Netra Prasad" last="Neupane">Netra Prasad Neupane</name></noRegion><name sortKey="Jha, Tarun" sort="Jha, Tarun" uniqKey="Jha T" first="Tarun" last="Jha">Tarun Jha</name><name sortKey="Karn, Abhishek Kumar" sort="Karn, Abhishek Kumar" uniqKey="Karn A" first="Abhishek Kumar" last="Karn">Abhishek Kumar Karn</name><name sortKey="Kumar, Praveen" sort="Kumar, Praveen" uniqKey="Kumar P" first="Praveen" last="Kumar">Praveen Kumar</name><name sortKey="Mukeri, Imdad Husen" sort="Mukeri, Imdad Husen" uniqKey="Mukeri I" first="Imdad Husen" last="Mukeri">Imdad Husen Mukeri</name><name sortKey="Qureshi, Insaf Ahmed" sort="Qureshi, Insaf Ahmed" uniqKey="Qureshi I" first="Insaf Ahmed" last="Qureshi">Insaf Ahmed Qureshi</name><name sortKey="Singh, Samayaditya" sort="Singh, Samayaditya" uniqKey="Singh S" first="Samayaditya" last="Singh">Samayaditya Singh</name><name sortKey="Verma, Amita" sort="Verma, Amita" uniqKey="Verma A" first="Amita" last="Verma">Amita Verma</name></country><country name="Russie"><noRegion><name sortKey="Pathak, Prateek" sort="Pathak, Prateek" uniqKey="Pathak P" first="Prateek" last="Pathak">Prateek Pathak</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Sante/explor/CovidChloroV1/Data/Main/Exploration
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 000329 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Main/Exploration/biblio.hfd -nk 000329 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien
|wiki= Sante
|area= CovidChloroV1
|flux= Main
|étape= Exploration
|type= RBID
|clé= pubmed:33527003
|texte= Molecular dynamics analysis of phytochemicals from Ageratina adenophora against COVID-19 main protease (Mpro) and human angiotensin-converting enzyme 2 (ACE2).
}}
Pour générer des pages wiki
HfdIndexSelect -h $EXPLOR_AREA/Data/Main/Exploration/RBID.i -Sk "pubmed:33527003" \
| HfdSelect -Kh $EXPLOR_AREA/Data/Main/Exploration/biblio.hfd \
| NlmPubMed2Wicri -a CovidChloroV1
| This area was generated with Dilib version V0.6.38. |  |