%0 Journal Article
%T 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
%A Alejandro Morales-Bayuelo
%A Ver車nica Valdiris
%A Ricardo Vivas-Reyes
%J Journal of Theoretical Chemistry
%D 2014
%R 10.1155/2014/624891
%X 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. 1. Introduction Parkinson＊s disease (PD) is also known as idiopathic Parkinsonism or paralysis agitans [1]. PD is a chronic and degenerative disorder of the brain parts controlling the motor system. It occurs when nerve cells in the substantia nigra of the midbrain (a brain area that controls movement) die or suffer some deterioration [2]. PD is a chronic neurodegenerative disorder, which eventually leads to a progressive disability, for reasons still unknown [2每7]. PD is the second neurodegenerative disorder by their frequency, ranking behind only Alzheimer＊s disease [2]. PD is not only a motor system disorder. It has a wider spectrum of affectedness such as emotional wellbeing, affecting sleep, cognition, visuospatial deficits, and sensation and perception [3每5]. For all these reasons there are also other aspects of PD to be considered such as social and economic cost, for instance, within families and work places of the PD affected patients. In this study is presented a method to quantify the steric and electronic factors in a set of 4-Acetylamino-2-(3,5-dimethylpyrazol-1-yl)-6-pyridylpyrimidines as adenosine receptor antagonists, reported by Zhang et al. [8] using the Molecular Quantum Similarity (MQS) [9每15]. Recently Bultinck and Carb車-Dorca have reported an analysis based on quantum similarity [16, 17], to define a link between quantum similarity and chemical reactivity. Taking into account this background, in this study we suggest a methodology for quantifying the steric and electronic effects of a series of adenosine receptor antagonists [8]. Additionally, a series of global and local reactivity descriptors such as chemical potential ( ),
%U http://www.hindawi.com/journals/jtc/2014/624891/