Chemical Reactivity Theory Study of Advanced Glycation Endproduct Inhibitors.
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.
Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain. juan.frau@uib.es.
Juan
J
Frau
Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain. juan.frau@uib.es.|Laboratorio Virtual NANOCOSMOS, Centro de Investigación en Materiales Avanzados, Departamento de Medio Ambiente y Energía, Chihuahua, Chih 31136, Mexico. juan.frau@uib.es.
Daniel
D
Glossman-Mitnik
D000465:Algorithms; D015195:Drug Design; D017127:Glycation End Products, Advanced / Q000037:antagonists & inhibitors* / Q000737:chemistry*; D006801:Humans; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure
D017127:Glycation End Products, Advanced
AGEs inhibitors; Alzheimer; chemical reactivity theory; computational chemistry; conceptual DFT; diabetes; molecular modeling