The Reactivity Sites of Amyloid \(\beta\)-Peptides A\(\beta\)40 and A\(\beta\)42 in Alzheimer's Disease: Computational Prediction

Authors

  • Juan Frau Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain.
  • Daniel Glossman-Mitnik Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Laboratorio Virtual Nanocosmos, Chihuahua, Chih 31136, Mexico.

DOI:

https://doi.org/10.9734/bpi/cacs/v2/2424F

Keywords:

Alzheimer, Amyloid \(\beta\)-peptides, A\(\beta\)40, A\(\beta\)42, computational chemistry, molecular modeling, conceptual DFT, chemical reactivity theory

Abstract

Alzheimer's disease is a progressive nervous system disorder linked to the presence of extracellular senile plaques. Extracellular senile plaques are mostly made up of 40-42 residues of amino acid-containing polypeptides known as  \(\beta\)-peptides. The Theory of Chemical Reactivity, MEDT (Molecular Electron Density Theory), and Conceptual DFT were used to find descriptors that allowed QM:MM calculations with the ONIOM methodology to predict the sites of reactivity of the Alzheimer amyloid \(\beta\)-peptides A\(\beta\)40 and A\(\beta\)42.  

Published

2021-07-26

How to Cite

Juan Frau, & Daniel Glossman-Mitnik. (2021). The Reactivity Sites of Amyloid \(\beta\)-Peptides A\(\beta\)40 and A\(\beta\)42 in Alzheimer’s Disease: Computational Prediction. Challenges and Advances in Chemical Science Vol. 2, 45–51. https://doi.org/10.9734/bpi/cacs/v2/2424F

Issue

Challenges and Advances in Chemical Science Vol. 2

Section

Chapters