Insight on the interaction of polychlorobiphenyl with nucleic acid–base

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• 作者：Soraya Abtouche (1) (2) (3)
  Thibaut Very (1)
  Antonio Monari (1)
  Meziane Brahimi (3)
  Xavier Assfeld (1)
  
• 关键词：Charge transfer ; Density functional theory ; Dispersion interaction ; DNA nucleobases ; Electrostatic interaction ; π stacking interaction ; PolyChloroBiphenyl
• 刊名：Journal of Molecular Modeling
• 出版年：2013
• 出版时间：February 2013
• 年：2013
• 卷：19
• 期：2
• 页码：581-588
• 全文大小：326KB
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• 作者单位：Soraya Abtouche (1) (2) (3)
  Thibaut Very (1)
  Antonio Monari (1)
  Meziane Brahimi (3)
  Xavier Assfeld (1)
  
  1. Equipe de Chimie et Biochimie Théoriques, UMR 7565 CNRS UL, Université de Lorraine, BP 70239, 54506, Vandoeuvre-lès-Nancy, France
  2. Centre de Recherche Scientifique et Technique en Analyses Physico -Chimiques, BP 248, Alger, RP, 16004, Algerie
  3. Laboratoire Physico Chimie Théorique et Chimie Informatique, USTHB, BP 32 EL ALIA 16111 BAB EZZOUAR, Alger, Algerie
  
• ISSN：0948-5023

文摘

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.