Insight on the interaction of polychlorobiphenyl with nucleic acid–base
Identifieur interne : 002F39 ( Istex/Corpus ); précédent : 002F38; suivant : 002F40Insight on the interaction of polychlorobiphenyl with nucleic acid–base
Auteurs : Soraya Abtouche ; Thibaut Very ; Antonio Monari ; Meziane Brahimi ; Xavier AssfeldSource :
- Journal of Molecular Modeling [ 1610-2940 ] ; 2013-02-01.
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Abstract
Abstract: The interaction between one polychlorobiphenyl (3,3′,4,4′,-tetrachlorobiphenyl, coded PCB77) and the four DNA nucleic acid–base is studied by means of quantum mechanics calculations in stacked conformations. It is shown that even if the intermolecular dispersion energy is the largest component of the total interaction energy, some other contributions play a non negligible role. In particular the electrostatic dipole-dipole interaction and the charge transfer from the nucleobase to the PCB are responsible for the relative orientation of the monomers in the complexes. In addition, the charge transfer tends to flatten the PCB, which could therefore intercalate more easily between DNA base pairs. From these seminal results, we predict that PCB could intercalate completely between two base pairs, preferably between Guanine:Cytosine pairs. Figure Molecular orbital interaction diagram of stacked PCB77 and Adenine.
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DOI: 10.1007/s00894-012-1580-3
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xml:lang="en"><term>Charge transfer</term><term>DNA nucleobases</term><term>Density functional theory</term><term>Dispersion interaction</term><term>Electrostatic interaction</term><term>PolyChloroBiphenyl</term><term>π stacking interaction</term></keywords></textClass><langUsage><language ident="en">en</language></langUsage></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Abstract: The interaction between one polychlorobiphenyl (3,3′,4,4′,-tetrachlorobiphenyl, coded PCB77) and the four DNA nucleic acid–base is studied by means of quantum mechanics calculations in stacked conformations. It is shown that even if the intermolecular dispersion energy is the largest component of the total interaction energy, some other contributions play a non negligible role. In particular the electrostatic dipole-dipole interaction and the charge transfer from the nucleobase to the PCB are responsible for the relative orientation of the monomers in the complexes. In addition, the charge transfer tends to flatten the PCB, which could therefore intercalate more easily between DNA base pairs. From these seminal results, we predict that PCB could intercalate completely between two base pairs, preferably between Guanine:Cytosine pairs. Figure Molecular orbital interaction diagram of stacked PCB77 and Adenine.</div></front></TEI><istex><corpusName>springer-journals</corpusName><author><json:item><name>Soraya Abtouche</name><affiliations><json:string>Equipe de Chimie et Biochimie Théoriques, UMR 7565 CNRS UL, Université de Lorraine, BP 70239, 54506, Vandoeuvre-lès-Nancy, France</json:string><json:string>Centre de Recherche Scientifique et Technique en Analyses Physico – Chimiques, BP 248, 16004, Alger, RP, Algerie</json:string><json:string>Laboratoire Physico Chimie Théorique et Chimie Informatique, USTHB, BP 32 EL ALIA 16111 BAB EZZOUAR, Alger, Algerie</json:string></affiliations></json:item><json:item><name>Thibaut Very</name><affiliations><json:string>Equipe de Chimie et Biochimie Théoriques, UMR 7565 CNRS UL, Université de Lorraine, BP 70239, 54506, Vandoeuvre-lès-Nancy, France</json:string></affiliations></json:item><json:item><name>Antonio Monari</name><affiliations><json:string>Equipe de Chimie et Biochimie Théoriques, UMR 7565 CNRS UL, Université de Lorraine, BP 70239, 54506, Vandoeuvre-lès-Nancy, France</json:string></affiliations></json:item><json:item><name>Meziane Brahimi</name><affiliations><json:string>Laboratoire Physico Chimie Théorique et Chimie Informatique, USTHB, BP 32 EL ALIA 16111 BAB EZZOUAR, Alger, Algerie</json:string></affiliations></json:item><json:item><name>Xavier Assfeld</name><affiliations><json:string>Equipe de Chimie et Biochimie Théoriques, UMR 7565 CNRS UL, Université de Lorraine, BP 70239, 54506, Vandoeuvre-lès-Nancy, France</json:string><json:string>E-mail: Xavier.Assfeld@cbt.uhp-nancy.fr</json:string></affiliations></json:item></author><subject><json:item><lang><json:string>eng</json:string></lang><value>Charge transfer</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>Density functional theory</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>Dispersion interaction</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>DNA nucleobases</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>Electrostatic interaction</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>π stacking interaction</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>PolyChloroBiphenyl</value></json:item></subject><articleId><json:string>1580</json:string><json:string>s00894-012-1580-3</json:string></articleId><arkIstex>ark:/67375/VQC-0CKVPC9R-9</arkIstex><language><json:string>eng</json:string></language><originalGenre><json:string>OriginalPaper</json:string></originalGenre><abstract>Abstract: The interaction between one polychlorobiphenyl (3,3′,4,4′,-tetrachlorobiphenyl, coded PCB77) and the four DNA nucleic acid–base is studied by means of quantum mechanics calculations in stacked conformations. It is shown that even if the intermolecular dispersion energy is the largest component of the total interaction energy, some other contributions play a non negligible role. In particular the electrostatic dipole-dipole interaction and the charge transfer from the nucleobase to the PCB are responsible for the relative orientation of the monomers in the complexes. In addition, the charge transfer tends to flatten the PCB, which could therefore intercalate more easily between DNA base pairs. From these seminal results, we predict that PCB could intercalate completely between two base pairs, preferably between Guanine:Cytosine pairs. Figure Molecular orbital interaction diagram of stacked PCB77 and Adenine.</abstract><qualityIndicators><refBibsNative>false</refBibsNative><abstractWordCount>130</abstractWordCount><abstractCharCount>930</abstractCharCount><keywordCount>7</keywordCount><score>7.717</score><pdfWordCount>4157</pdfWordCount><pdfCharCount>26505</pdfCharCount><pdfVersion>1.4</pdfVersion><pdfPageCount>8</pdfPageCount><pdfPageSize>595.276 x 790.866 pts</pdfPageSize></qualityIndicators><title>Insight on the interaction of polychlorobiphenyl with nucleic acid–base</title><genre><json:string>research-article</json:string></genre><host><title>Journal of Molecular 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54506, Vandoeuvre-lès-Nancy, France</affiliation><affiliation>Centre de Recherche Scientifique et Technique en Analyses Physico – Chimiques, BP 248, 16004, Alger, RP, Algerie</affiliation><affiliation>Laboratoire Physico Chimie Théorique et Chimie Informatique, USTHB, BP 32 EL ALIA 16111 BAB EZZOUAR, Alger, Algerie</affiliation></author><author xml:id="author-0001"><persName><forename type="first">Thibaut</forename><surname>Very</surname></persName><affiliation>Equipe de Chimie et Biochimie Théoriques, UMR 7565 CNRS UL, Université de Lorraine, BP 70239, 54506, Vandoeuvre-lès-Nancy, France</affiliation></author><author xml:id="author-0002"><persName><forename type="first">Antonio</forename><surname>Monari</surname></persName><affiliation>Equipe de Chimie et Biochimie Théoriques, UMR 7565 CNRS UL, Université de Lorraine, BP 70239, 54506, Vandoeuvre-lès-Nancy, France</affiliation></author><author xml:id="author-0003"><persName><forename 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It is shown that even if the intermolecular dispersion energy is the largest component of the total interaction energy, some other contributions play a non negligible role. In particular the electrostatic dipole-dipole interaction and the charge transfer from the nucleobase to the PCB are responsible for the relative orientation of the monomers in the complexes. In addition, the charge transfer tends to flatten the PCB, which could therefore intercalate more easily between DNA base pairs. From these seminal results, we predict that PCB could intercalate completely between two base pairs, preferably between Guanine:Cytosine pairs. 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DisplayOrder="Western"><GivenName>Soraya</GivenName><FamilyName>Abtouche</FamilyName></AuthorName></Author><Author AffiliationIDS="Aff1"><AuthorName DisplayOrder="Western"><GivenName>Thibaut</GivenName><FamilyName>Very</FamilyName></AuthorName></Author><Author AffiliationIDS="Aff1"><AuthorName DisplayOrder="Western"><GivenName>Antonio</GivenName><FamilyName>Monari</FamilyName></AuthorName></Author><Author AffiliationIDS="Aff3"><AuthorName DisplayOrder="Western"><GivenName>Meziane</GivenName><FamilyName>Brahimi</FamilyName></AuthorName></Author><Author AffiliationIDS="Aff1" CorrespondingAffiliationID="Aff1"><AuthorName DisplayOrder="Western"><GivenName>Xavier</GivenName><FamilyName>Assfeld</FamilyName></AuthorName><Contact><Phone>+33-383684382</Phone><Fax>+33-383684371</Fax><Email>Xavier.Assfeld@cbt.uhp-nancy.fr</Email></Contact></Author><Affiliation ID="Aff1"><OrgDivision>Equipe de Chimie et Biochimie Théoriques, UMR 7565 CNRS UL</OrgDivision><OrgName>Université de Lorraine</OrgName><OrgAddress><Postbox>BP 70239</Postbox><Postcode>54506</Postcode><City>Vandoeuvre-lès-Nancy</City><Country Code="FR">France</Country></OrgAddress></Affiliation><Affiliation ID="Aff2"><OrgName>Centre de Recherche Scientifique et Technique en Analyses Physico – Chimiques</OrgName><OrgAddress><Postbox>BP 248</Postbox><City>Alger</City><State>RP</State><Postcode>16004</Postcode><Country Code="DZ">Algerie</Country></OrgAddress></Affiliation><Affiliation ID="Aff3"><OrgName>Laboratoire Physico Chimie Théorique et Chimie Informatique, USTHB</OrgName><OrgAddress><Street>BP 32 EL ALIA 16111 BAB EZZOUAR</Street><City>Alger</City><Country Code="DZ">Algerie</Country></OrgAddress></Affiliation></AuthorGroup><Abstract ID="Abs1" Language="En" OutputMedium="All"><Heading>Abstract</Heading><Para>The interaction between one polychlorobiphenyl (3,3′,4,4′,-tetrachlorobiphenyl, coded PCB77) and the four DNA nucleic acid–base is studied by means of quantum mechanics calculations in stacked conformations. It is shown that even if the intermolecular dispersion energy is the largest component of the total interaction energy, some other contributions play a non negligible role. In particular the electrostatic dipole-dipole interaction and the charge transfer from the nucleobase to the PCB are responsible for the relative orientation of the monomers in the complexes. In addition, the charge transfer tends to flatten the PCB, which could therefore intercalate more easily between DNA base pairs. From these seminal results, we predict that PCB could intercalate completely between two base pairs, preferably between Guanine:Cytosine pairs.</Para><Para OutputMedium="Online"><Figure Category="Standard" Float="No" ID="Figa"><Caption Language="En"><CaptionNumber>Figure</CaptionNumber><CaptionContent><SimplePara OutputMedium="Online">Molecular orbital interaction diagram of stacked PCB77 and Adenine.</SimplePara></CaptionContent></Caption><MediaObject ID="MO1"><ImageObject Color="Color" FileRef="MediaObjects/894_2012_1580_Figa_HTML.gif" Format="GIF" Rendition="HTML" Type="LinedrawHalftone"></ImageObject></MediaObject></Figure></Para></Abstract><KeywordGroup Language="En" OutputMedium="All"><Heading>Keywords</Heading><Keyword>Charge transfer</Keyword><Keyword>Density functional theory</Keyword><Keyword>Dispersion interaction</Keyword><Keyword>DNA nucleobases</Keyword><Keyword>Electrostatic interaction</Keyword><Keyword>π stacking interaction</Keyword><Keyword>PolyChloroBiphenyl</Keyword></KeywordGroup><ArticleNote Type="ESMHint"><Heading>Electronic supplementary material</Heading><SimplePara>The online version of this article (doi:<ExternalRef><RefSource>10.1007/s00894-012-1580-3</RefSource><RefTarget Address="10.1007/s00894-012-1580-3" TargetType="DOI"></RefTarget></ExternalRef>) contains supplementary material, which is available to authorized users.</SimplePara></ArticleNote></ArticleHeader><NoBody></NoBody></Article></Issue></Volume></Journal></Publisher></istex:document></istex:metadataXml><mods version="3.6"><titleInfo lang="en"><title>Insight on the interaction of polychlorobiphenyl with nucleic acid–base</title></titleInfo><titleInfo type="alternative" contentType="CDATA"><title>Insight on the interaction of polychlorobiphenyl with nucleic acid–base</title></titleInfo><name type="personal"><namePart type="given">Soraya</namePart><namePart type="family">Abtouche</namePart><affiliation>Equipe de Chimie et Biochimie Théoriques, UMR 7565 CNRS UL, Université de Lorraine, BP 70239, 54506, Vandoeuvre-lès-Nancy, France</affiliation><affiliation>Centre de Recherche Scientifique et Technique en Analyses Physico – Chimiques, BP 248, 16004, Alger, RP, Algerie</affiliation><affiliation>Laboratoire Physico Chimie Théorique et Chimie Informatique, USTHB, BP 32 EL ALIA 16111 BAB EZZOUAR, Alger, Algerie</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">Thibaut</namePart><namePart type="family">Very</namePart><affiliation>Equipe de Chimie et Biochimie Théoriques, UMR 7565 CNRS UL, Université de Lorraine, BP 70239, 54506, Vandoeuvre-lès-Nancy, France</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">Antonio</namePart><namePart type="family">Monari</namePart><affiliation>Equipe de Chimie et Biochimie Théoriques, UMR 7565 CNRS UL, Université de Lorraine, BP 70239, 54506, Vandoeuvre-lès-Nancy, France</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">Meziane</namePart><namePart type="family">Brahimi</namePart><affiliation>Laboratoire Physico Chimie Théorique et Chimie Informatique, USTHB, BP 32 EL ALIA 16111 BAB EZZOUAR, Alger, Algerie</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal" displayLabel="corresp"><namePart type="given">Xavier</namePart><namePart type="family">Assfeld</namePart><affiliation>Equipe de Chimie et Biochimie Théoriques, UMR 7565 CNRS UL, Université de Lorraine, BP 70239, 54506, Vandoeuvre-lès-Nancy, France</affiliation><affiliation>E-mail: Xavier.Assfeld@cbt.uhp-nancy.fr</affiliation><role><roleTerm type="text">author</roleTerm></role></name><typeOfResource>text</typeOfResource><genre type="research-article" displayLabel="OriginalPaper" authority="ISTEX" authorityURI="https://content-type.data.istex.fr" valueURI="https://content-type.data.istex.fr/ark:/67375/XTP-1JC4F85T-7">research-article</genre><originInfo><publisher>Springer-Verlag</publisher><place><placeTerm type="text">Berlin/Heidelberg</placeTerm></place><dateCreated encoding="w3cdtf">2012-07-13</dateCreated><dateIssued encoding="w3cdtf">2013-02-01</dateIssued><copyrightDate encoding="w3cdtf">2012</copyrightDate></originInfo><language><languageTerm type="code" authority="rfc3066">en</languageTerm><languageTerm type="code" authority="iso639-2b">eng</languageTerm></language><abstract lang="en">Abstract: The interaction between one polychlorobiphenyl (3,3′,4,4′,-tetrachlorobiphenyl, coded PCB77) and the four DNA nucleic acid–base is studied by means of quantum mechanics calculations in stacked conformations. It is shown that even if the intermolecular dispersion energy is the largest component of the total interaction energy, some other contributions play a non negligible role. In particular the electrostatic dipole-dipole interaction and the charge transfer from the nucleobase to the PCB are responsible for the relative orientation of the monomers in the complexes. In addition, the charge transfer tends to flatten the PCB, which could therefore intercalate more easily between DNA base pairs. From these seminal results, we predict that PCB could intercalate completely between two base pairs, preferably between Guanine:Cytosine pairs. Figure Molecular orbital interaction diagram of stacked PCB77 and Adenine.</abstract><note>Original Paper</note><subject lang="en"><genre>Keywords</genre><topic>Charge transfer</topic><topic>Density functional theory</topic><topic>Dispersion interaction</topic><topic>DNA nucleobases</topic><topic>Electrostatic interaction</topic><topic>π stacking interaction</topic><topic>PolyChloroBiphenyl</topic></subject><relatedItem type="host"><titleInfo><title>Journal of Molecular Modeling</title><subTitle>Computational Chemistry - Life Science - Advanced Materials - New Methods</subTitle></titleInfo><titleInfo type="abbreviated"><title>J Mol Model</title></titleInfo><genre type="journal" authority="ISTEX" authorityURI="https://publication-type.data.istex.fr" valueURI="https://publication-type.data.istex.fr/ark:/67375/JMC-0GLKJH51-B">journal</genre><originInfo><publisher>Springer</publisher><dateIssued encoding="w3cdtf">2013-01-25</dateIssued><copyrightDate encoding="w3cdtf">2013</copyrightDate></originInfo><subject><genre>Journal-Subject-Collection</genre><topic authority="SpringerSubjectCodes" authorityURI="SC5">Chemistry and Materials Science</topic></subject><subject><genre>Journal-Subject-Group</genre><topic authority="SpringerSubjectCodes" authorityURI="SCC">Chemistry</topic><topic authority="SpringerSubjectCodes" authorityURI="SCC13009">Computer Applications in Chemistry</topic><topic authority="SpringerSubjectCodes" authorityURI="SCB1700X">Molecular Medicine</topic><topic authority="SpringerSubjectCodes" authorityURI="SCL17004">Computer Appl. in Life Sciences</topic><topic authority="SpringerSubjectCodes" authorityURI="SCZ17000">Characterization and Evaluation of Materials</topic><topic authority="SpringerSubjectCodes" authorityURI="SCC25007">Theoretical and Computational Chemistry</topic></subject><identifier type="ISSN">1610-2940</identifier><identifier type="eISSN">0948-5023</identifier><identifier type="JournalID">894</identifier><identifier type="IssueArticleCount">46</identifier><identifier type="VolumeIssueCount">12</identifier><part><date>2013</date><detail type="volume"><number>19</number><caption>vol.</caption></detail><detail type="issue"><number>2</number><caption>no.</caption></detail><extent unit="pages"><start>581</start><end>588</end></extent></part><recordInfo><recordOrigin>Springer-Verlag, 2013</recordOrigin></recordInfo></relatedItem><identifier type="istex">C77382B8BC10E2565763C118CF63FD75ABAEA802</identifier><identifier type="ark">ark:/67375/VQC-0CKVPC9R-9</identifier><identifier type="DOI">10.1007/s00894-012-1580-3</identifier><identifier type="ArticleID">1580</identifier><identifier type="ArticleID">s00894-012-1580-3</identifier><accessCondition type="use and reproduction" contentType="copyright">Springer-Verlag, 2012</accessCondition><recordInfo><recordContentSource authority="ISTEX" authorityURI="https://loaded-corpus.data.istex.fr" valueURI="https://loaded-corpus.data.istex.fr/ark:/67375/XBH-3XSW68JL-F">springer</recordContentSource><recordOrigin>Springer-Verlag, 2012</recordOrigin></recordInfo></mods><json:item><extension>json</extension><original>false</original><mimetype>application/json</mimetype><uri>https://api.istex.fr/ark:/67375/VQC-0CKVPC9R-9/record.json</uri></json:item></metadata><serie></serie></istex></record>Pour manipuler ce document sous Unix (Dilib)
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