The Reactivity Sites of Amyloid β-Peptides Aβ40 and Aβ42 in Alzheimer's Disease: Computational Prediction

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.