Table of Contents
Journal of Theoretical Chemistry
Volume 2013, Article ID 526569, 8 pages
http://dx.doi.org/10.1155/2013/526569
Research Article

DFT Description of Intermolecular Forces between 9-Aminoacridines and DNA Base Pairs

1Departamento de Química y Biología, Universidad del Norte, Km 5 Antigua vía a Puerto Colombia, Barranquilla, Colombia
2Grupo de Investigación Max Planck, Universidad del Atlántico, Km 7 Antigua vía a Puerto Colombia, Barranquilla, Colombia
3Universidad del Atlántico, Km 7 Antigua vía a Puerto Colombia, Barranquilla, Colombia

Received 15 March 2013; Revised 29 May 2013; Accepted 16 July 2013

Academic Editors: A. M. Lamsabhi, G. Monard, and H.-Y. Zhang

Copyright © 2013 Sandra Cotes Oyaga et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

The B3LYP method with 6-31G* basis set was used to predict the geometries of five 9-aminoacridines (9-AA 1(a–e)), DNA base pairs, and respective complexes. Polarizabilities, charge distribution, frontier molecular orbital (FMO), and dipole moments were used to analyze the nature of interactions that allow reasonable drug diffusion levels. The results showed that charge delocalization, high polarizabilities, and high dipole moments play an important role in intermolecular interactions with DNA. The interactions of 9-AA 1(a–e) with GC are the strongest. 9-AA 1(d) displayed the strongest interaction and 9-AA 1(b) the weakest.