Journal
MOLECULES
Volume 22, Issue 2, Pages -Publisher
MDPI
DOI: 10.3390/molecules22020226
Keywords
diabetes; Alzheimer; AGEs inhibitors; computational chemistry; molecular modeling; conceptual DFT; chemical reactivity theory
Funding
- CIMAV
- SC
- Consejo Nacional de Ciencia y Tecnologia (CONACYT, Mexico) [219566/2014, 265217/2016]
- Ministerio de Economia y Competitividad (MINECO)
- European Fund for Regional Development (FEDER) [CTQ2014-55835-R]
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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 a number of density functionals whose accuracy has been tested across a broad spectrum of databases 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.
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