A Multi-target Study of Natural Compounds in Preventing Neurodegenerative Disease Progression: A Computational Modeling Study.

NEURODEGENERATION; DISEASE progression; ALZHEIMER'S disease; PEPTIDES; MOLECULAR dynamics

This work reveals how two natural multi-target compounds (Carnosine and Homocarnosine) can prevent the oligomerization of beta-amyloid peptides (A β). Properly combining molecular dynamics, docking and electronic structure calculations it was possible to investigate how Carnosine/Homocarnosine strongly interact with the amino acids of the A β (1-42) peptide responsible for the complexation with metallic ions (metallic hypothesis). This discovery may prevent the formation of harmful protein deposits, thereby preventing the progression of, for example, Alzheimer's disease (AD). These important results suggest that Carnosine/Homocarnosine can interact with, at least, two of the amino acids responsible for the complexation of the A β (1-42) peptide with the metallic ion copper(II). These findings open a new perspective on the inhibitory potential of these molecules in the treatment of AD and other neurodegenerative diseases. This study reveals how two natural multi-target compunds (Carnosine and Homo-carnosine) can prevent the oligomerization of beta-amyloid peptides (Aβ) Combining molecular dynamics, docking, and electronic structure calculations it was possible to investigate how Carnosine/Homocarnosine strongly interact with the amino acides of the Aβ(1-42) peptide responsible for the complexation with metallic ions (metallic hypothesis). These findings open a new perspective on the inhibitory potential of these molecules in the treatment of Alzheimer's disease and other neurodegenerative diseases. [ABSTRACT FROM AUTHOR]

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