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This research study examined computationally the geometric, electronic, and thermodynamic properties of a group of complexes formed by aluminum(III) and some amino acids present in the βA peptide, which are involved in the development of Alzheimer's disease. Density Functional Theory (DFT) was used for modeling complexes at the level of theory B3LYP/6-31+G(d,p) resulting in five-coordinated (CP) and four-coordinated (CT) compounds. There were aluminum(III) interactions with O and N ligands: phenolate (Ph-O), carboxylate (COO), carbonyl (C=O), amino (RN), and imidazole (ImN). The interactions with greater strength were phenolate and imidazole. In conclusion, the thermodynamic analyses of the structures examined showed that the five-coordinated complexes tend to be more stable than the four-coordinated complexes.

Modelado molecular de los complejos de aluminio(III) con el péptido &#946;-amiloide implicado en la enfermedad de Alzheimer

Modelado molecular de los complejos de aluminio(III) con el péptido β-amiloide implicado en la enfermedad de Alzheimer