Antimicrobial Activity, DFT Calculations, and Molecular Docking of Dialdehyde Cellulose/Graphene Oxide Film Against Covid-19.
Identifieur interne : 000732 ( Main/Exploration ); précédent : 000731; suivant : 000733Antimicrobial Activity, DFT Calculations, and Molecular Docking of Dialdehyde Cellulose/Graphene Oxide Film Against Covid-19.
Auteurs : Sawsan Dacrory [Égypte]Source :
- Journal of polymers and the environment [ 1566-2543 ] ; 2021.
Abstract
Development of the oxidation process of cellulose has occurred to decrease the reaction time. Dialdehyd cellulose (DAC) has synthesized via periodate oxidation under microwave irradiation and Graphen oxide (GO) was synthesized by modified Hummer method. A new composite of DAC/GO has prepared from GO and DAC. The structure and morphology of DAC, GO and DAC/GO composite were evaluated via Fourier transform infrared spectroscopy, scanning electron microscopy and X-ray diffraction. Mechanical properties of DAC and DAC/GO were investigated. Additionally, the computational calculations of cellulose, DAC and GO by DFT/B3LYP/6-31G (d) basis sets were investigated. DAC/GO composite demonstrated specific antimicrobial activity against Gram-positive and Gram-negative bacteria. The molecular docking of DAC shows binding energy interaction (- 4.1, - 4.0, and - 4.0) Kcal/mol against microbial protein of Pseudomonas aeruginosa as Gram-negative bacteria PDB (2W7Q), and Staphylococcus aureus as Gram-positive bacteria PDB (1BQB) as well as Covid-19 PDB (7BZ5) respectively. DAC shows drug-like behavior when it is compared with binding energy interaction of Hydroxychloroquine against Covid-19, as a standard drug.
DOI: 10.1007/s10924-020-02039-5
PubMed: 33488314
PubMed Central: PMC7811868
Affiliations:
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Antimicrobial Activity, DFT Calculations, and Molecular Docking of Dialdehyde Cellulose/Graphene Oxide Film Against Covid-19.</title><author><name sortKey="Dacrory, Sawsan" sort="Dacrory, Sawsan" uniqKey="Dacrory S" first="Sawsan" last="Dacrory">Sawsan Dacrory</name><affiliation wicri:level="1"><nlm:affiliation>Cellulose and Paper Department, National Research Centre, Cairo, 12622 Egypt.</nlm:affiliation><country xml:lang="fr">Égypte</country><wicri:regionArea>Cellulose and Paper Department, National Research Centre, Cairo</wicri:regionArea><wicri:noRegion>Cairo</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PubMed</idno><date when="2021">2021</date><idno type="RBID">pubmed:33488314</idno><idno type="pmid">33488314</idno><idno type="doi">10.1007/s10924-020-02039-5</idno><idno type="pmc">PMC7811868</idno><idno type="wicri:Area/Main/Corpus">000445</idno><idno type="wicri:explorRef" wicri:stream="Main" wicri:step="Corpus" wicri:corpus="PubMed">000445</idno><idno type="wicri:Area/Main/Curation">000445</idno><idno type="wicri:explorRef" wicri:stream="Main" wicri:step="Curation">000445</idno><idno type="wicri:Area/Main/Exploration">000445</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en">Antimicrobial Activity, DFT Calculations, and Molecular Docking of Dialdehyde Cellulose/Graphene Oxide Film Against Covid-19.</title><author><name sortKey="Dacrory, Sawsan" sort="Dacrory, Sawsan" uniqKey="Dacrory S" first="Sawsan" last="Dacrory">Sawsan Dacrory</name><affiliation wicri:level="1"><nlm:affiliation>Cellulose and Paper Department, National Research Centre, Cairo, 12622 Egypt.</nlm:affiliation><country xml:lang="fr">Égypte</country><wicri:regionArea>Cellulose and Paper Department, National Research Centre, Cairo</wicri:regionArea><wicri:noRegion>Cairo</wicri:noRegion></affiliation></author></analytic><series><title level="j">Journal of polymers and the environment</title><idno type="ISSN">1566-2543</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">Development of the oxidation process of cellulose has occurred to decrease the reaction time. Dialdehyd cellulose (DAC) has synthesized via periodate oxidation under microwave irradiation and Graphen oxide (GO) was synthesized by modified Hummer method. A new composite of DAC/GO has prepared from GO and DAC. The structure and morphology of DAC, GO and DAC/GO composite were evaluated via Fourier transform infrared spectroscopy, scanning electron microscopy and X-ray diffraction. Mechanical properties of DAC and DAC/GO were investigated. Additionally, the computational calculations of cellulose, DAC and GO by DFT/B3LYP/6-31G (d) basis sets were investigated. DAC/GO composite demonstrated specific antimicrobial activity against Gram-positive and Gram-negative bacteria. The molecular docking of DAC shows binding energy interaction (- 4.1, - 4.0, and - 4.0) Kcal/mol against microbial protein of Pseudomonas aeruginosa as Gram-negative bacteria PDB (2W7Q), and Staphylococcus aureus as Gram-positive bacteria PDB (1BQB) as well as Covid-19 PDB (7BZ5) respectively. DAC shows drug-like behavior when it is compared with binding energy interaction of Hydroxychloroquine against Covid-19, as a standard drug.</div></front></TEI><pubmed><MedlineCitation Status="Publisher" Owner="NLM"><PMID Version="1">33488314</PMID><DateRevised><Year>2021</Year><Month>01</Month><Day>26</Day></DateRevised><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Print">1566-2543</ISSN><JournalIssue CitedMedium="Print"><PubDate><Year>2021</Year><Month>Jan</Month><Day>17</Day></PubDate></JournalIssue><Title>Journal of polymers and the environment</Title><ISOAbbreviation>J Polym Environ</ISOAbbreviation></Journal><ArticleTitle>Antimicrobial Activity, DFT Calculations, and Molecular Docking of Dialdehyde Cellulose/Graphene Oxide Film Against Covid-19.</ArticleTitle><Pagination><MedlinePgn>1-13</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1007/s10924-020-02039-5</ELocationID><Abstract><AbstractText>Development of the oxidation process of cellulose has occurred to decrease the reaction time. Dialdehyd cellulose (DAC) has synthesized via periodate oxidation under microwave irradiation and Graphen oxide (GO) was synthesized by modified Hummer method. A new composite of DAC/GO has prepared from GO and DAC. The structure and morphology of DAC, GO and DAC/GO composite were evaluated via Fourier transform infrared spectroscopy, scanning electron microscopy and X-ray diffraction. Mechanical properties of DAC and DAC/GO were investigated. Additionally, the computational calculations of cellulose, DAC and GO by DFT/B3LYP/6-31G (d) basis sets were investigated. DAC/GO composite demonstrated specific antimicrobial activity against Gram-positive and Gram-negative bacteria. The molecular docking of DAC shows binding energy interaction (- 4.1, - 4.0, and - 4.0) Kcal/mol against microbial protein of Pseudomonas aeruginosa as Gram-negative bacteria PDB (2W7Q), and Staphylococcus aureus as Gram-positive bacteria PDB (1BQB) as well as Covid-19 PDB (7BZ5) respectively. DAC shows drug-like behavior when it is compared with binding energy interaction of Hydroxychloroquine against Covid-19, as a standard drug.</AbstractText><CopyrightInformation>© The Author(s), under exclusive licence to Springer Science+Business Media, LLC part of Springer Nature 2021.</CopyrightInformation></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Dacrory</LastName><ForeName>Sawsan</ForeName><Initials>S</Initials><Identifier Source="ORCID">0000-0002-2361-8669</Identifier><AffiliationInfo><Affiliation>Cellulose and Paper Department, National Research Centre, Cairo, 12622 Egypt.</Affiliation><Identifier Source="GRID">grid.419725.c</Identifier><Identifier Source="ISNI">0000 0001 2151 8157</Identifier></AffiliationInfo></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2021</Year><Month>01</Month><Day>17</Day></ArticleDate></Article><MedlineJournalInfo><Country>United States</Country><MedlineTA>J Polym Environ</MedlineTA><NlmUniqueID>101557322</NlmUniqueID><ISSNLinking>1566-2543</ISSNLinking></MedlineJournalInfo><KeywordList Owner="NOTNLM"><Keyword MajorTopicYN="N">2,3 Dialdehyde cellulose</Keyword><Keyword MajorTopicYN="N">Antimicrobial activity</Keyword><Keyword MajorTopicYN="N">Cellulose</Keyword><Keyword MajorTopicYN="N">Covid-19</Keyword><Keyword MajorTopicYN="N">Graphen oxide</Keyword></KeywordList><CoiStatement>Conflict of interestThe authors declare that they have no conflict to interests.</CoiStatement></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="accepted"><Year>2020</Year><Month>12</Month><Day>31</Day></PubMedPubDate><PubMedPubDate PubStatus="entrez"><Year>2021</Year><Month>1</Month><Day>25</Day><Hour>5</Hour><Minute>38</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2021</Year><Month>1</Month><Day>26</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2021</Year><Month>1</Month><Day>26</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate></History><PublicationStatus>aheadofprint</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">33488314</ArticleId><ArticleId IdType="doi">10.1007/s10924-020-02039-5</ArticleId><ArticleId IdType="pii">2039</ArticleId><ArticleId IdType="pmc">PMC7811868</ArticleId></ArticleIdList><pmc-dir>pmcsd</pmc-dir>
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