Insight on the Interaction of Polychlorobiphenyl with Nucleic Acid-base

Overview

Journal J Mol Model

Publisher Springer

Specialty Molecular Biology

Date 2012 Sep 14

PMID 22972692

Citations 1

Authors

Soraya Abtouche

Thibaut Very

Antonio Monari

Meziane Brahimi

Xavier Assfeld

Affiliations

Soon will be listed here.

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.

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PMID: 38451367 PMC: 11310291. DOI: 10.1007/s00894-024-05890-8.

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