Issue 19, 2001
From the journal:

Physical Chemistry Chemical Physics

The influence of square planar platinum complexes on DNA base pairing. An ab initio DFT study

Jaroslav V. Burda,*a   Jiří Šponerb  and  Jerzy Leszczynskic  

* Corresponding authors

a Department of Chemical Physics and Optics, Faculty of Mathematics and Physics, Charles Uniersity, Ke Karlou 3, Prague 2, Czech Republic

b J. Heyroský Institute of Physical Chemistry, Center for Complex Molecular Systems and Biomolecules, Academy of Sciences of the Czech Republic, Dolejškoa 3, Prague 8, Czech Republic

c Department of Chemistry, Jackson State Uniersity, 1325 J. R. Lynch Street, Jackson, Mississippi, USA

Abstract

The energetics and structures of guaninecytosine (GC) and adeninethymine (AT) Watson–Crick base pairs metalated by the square planar platinum adducts trans-PtCl2(NH3), trans-PtCl(NH3)2+ and Pt(NH3)32+ at the N7 purine position have been investigated using advanced quantum chemical methods. The molecular complexes were optimized using Becke3LYP density functional theory (DFT) approach. For each base pair we evaluated two structures, one of them with and the other without the formation of intrasystem H bonds between the ligands attached to the metal and the exocyclic 6 position of the purine nucleobase. Interaction energies were evaluated and decomposed into individual pairwise and many-body terms. For some systems, the Becke3LYP approach provided biased interaction energy decomposition when including the correction for the basis set superposition error. Thus, these systems were re-evaluated with a second-order Møller–Plesset (MP2) perturbation approach resulting in correct decomposition. The calculations show, among other results, that the GC base pair is significantly strengthened by polarization effects when Pt(NH3)32+ is bound to its N7 position. This observation is in agreement with recent solution experiments on platinated base pairs. The calculations suggest that the effect exerted by Pt(NH3)32+ on the base pair stability is larger compared with the effect exerted by inner-shell binding of hydrated divalent cations of zinc and magnesium groups.

About
Cited by
Related
Download options Please wait...

Article information

DOI
https://doi.org/10.1039/B105294M
Article type
Paper
Submitted
15 Jun 2001
Accepted
07 Aug 2001
First published
17 Sep 2001

Phys. Chem. Chem. Phys., 2001,3, 4404-4411

Permissions

Request permissions

The influence of square planar platinum complexes on DNA base pairing. An ab initio DFT study

J. V. Burda, J. Šponer and J. Leszczynski, Phys. Chem. Chem. Phys., 2001, 3, 4404 DOI: 10.1039/B105294M

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements