Details

Autor(en) / Beteiligte

• Abtouche, Soraya
• Very, Thibaut
• Monari, Antonio
• Brahimi, Meziane
• Assfeld, Xavier

Titel

Insight on the interaction of polychlorobiphenyl with nucleic acid–base

Ist Teil von

• Journal of molecular modeling, 2013-02, Vol.19 (2), p.581-588

Ort / Verlag

Berlin/Heidelberg: Springer-Verlag

Erscheinungsjahr

2013

Quelle

MEDLINE

Beschreibungen/Notizen

• 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.