Table of Contents
Journal of Theoretical Chemistry
Volume 2014 (2014), Article ID 624891, 13 pages
http://dx.doi.org/10.1155/2014/624891
Research Article

Mathematical Analysis of a Series of 4-Acetylamino-2-(3,5-dimethylpyrazol-1-yl)-6-pyridylpyrimidines: A Simple Way to Relate Quantum Similarity to Local Chemical Reactivity Using the Gaussian Orbitals Localized Theory

1Grupo de Química Cuántica y Teórica, Programa de Química, Facultad de Ciencias Exactas y Naturales, Universidad de Cartagena, Cartagena de Indias, Colombia
2Departamento de Ciencias Químicas, Universidad Nacional Andres Bello, Republica 275, 8370146 Santiago, Chile
3Facultad de Medicina, Corporación Universitaria Rafael Núñez, Cartagena, Colombia

Received 16 September 2013; Revised 13 January 2014; Accepted 14 January 2014; Published 16 April 2014

Academic Editor: Mihai V. Putz

Copyright © 2014 Alejandro Morales-Bayuelo 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

Molecular Quantum Similarity (MQS) descriptors and Density Functional Theory (DFT) based reactivity descriptors were studied for a series of 4-Acetylamino-2-(3,5-dimethylpyrazol-1-yl)-6-pyridylpyrimidines compounds used for Parkinson’s disease (PD) treatment. The quantification of the steric and electronic effects was shown through scales of quantitative convergence; such scales allow us to establish a methodology to quantify the similarity from the local chemical reactivity (Fukui Functions) point of view. This procedure provides new considerations in the local reactivity of the Adenosine receptor antagonists in a disease of difficult control as PD. In addition, we present new considerations to the localized bonding theory and show a new methodology for quantum similarity on the Fukui Functions. Considering that the Fukui functions under a condensation scheme may have ambiguities in the (DFT) context.