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Insight on the interaction of polychlorobiphenyl with nucleic acid–base

Identifieur interne : 001E22 ( Main/Exploration ); précédent : 001E21; suivant : 001E23

Insight on the interaction of polychlorobiphenyl with nucleic acid–base

Auteurs : Soraya Abtouche [France, Algérie] ; Thibaut Very [France] ; Antonio Monari [France] ; Meziane Brahimi [Algérie] ; Xavier Assfeld [France]

Source :

Journal of Molecular Modeling [ 1610-2940 ] ; 2013-02-01.

RBID : ISTEX:C77382B8BC10E2565763C118CF63FD75ABAEA802

English descriptors

KwdEn :
- Charge transfer, DNA nucleobases, Density functional theory, Dispersion interaction, Electrostatic interaction, PolyChloroBiphenyl, π stacking interaction.

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.

Url:

https://api.istex.fr/ark:/67375/VQC-0CKVPC9R-9/fulltext.pdf

DOI: 10.1007/s00894-012-1580-3

Affiliations:

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Le document en format XML

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<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>
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Insight on the interaction of polychlorobiphenyl with nucleic acid–base

Insight on the interaction of polychlorobiphenyl with nucleic acid–base

Source :

English descriptors

Abstract

Links toward previous steps (curation, corpus...)

Le document en format XML

Pour manipuler ce document sous Unix (Dilib)

Pour mettre un lien sur cette page dans le réseau Wicri