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Molecules 2017, 22(2), 226; doi:10.3390/molecules22020226

Chemical Reactivity Theory Study of Advanced Glycation Endproduct Inhibitors

1
Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain
2
Laboratorio Virtual NANOCOSMOS, Centro de Investigación en Materiales Avanzados, Departamento de Medio Ambiente y Energía, Chihuahua, Chih 31136, Mexico
*
Author to whom correspondence should be addressed.
Received: 14 December 2016 / Accepted: 25 January 2017 / Published: 2 February 2017
(This article belongs to the Section Theoretical Chemistry)
View Full-Text   |   Download PDF [280 KB, uploaded 2 February 2017]   |  

Abstract

Several compounds with the known ability to perform as inhibitors of advanced glycation endproducts (AGE) have been studied with Density Functional Theory (DFT) through the use of anumberofdensityfunctionalswhoseaccuracyhasbeentestedacrossabroadspectrumofdatabases in Chemistry and Physics. The chemical reactivity descriptors for these systems have been calculated through Conceptual DFT in an attempt to relate their intrinsic chemical reactivity with the ability to inhibit the action of glycating carbonyl compounds on amino acids and proteins. This knowledge could be useful in the design and development of new drugs which can be potential medicines for diabetes and Alzheimer’s disease. View Full-Text
Keywords: diabetes; Alzheimer; AGEs inhibitors; computational chemistry; molecular modeling; conceptual DFT; chemical reactivity theory diabetes; Alzheimer; AGEs inhibitors; computational chemistry; molecular modeling; conceptual DFT; chemical reactivity theory
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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. (CC BY 4.0).

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Frau, J.; Glossman-Mitnik, D. Chemical Reactivity Theory Study of Advanced Glycation Endproduct Inhibitors. Molecules 2017, 22, 226.

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