Computational study of the mechanism of formation of reactive oxygen species catalyzed by iron complexes with beta-amyloid ligands in alzheimer's disease

Alzheimer's disease is one of the most common causes of dementia in humans. its importance and impact on the quality of life of the people who suffer from it are so great that the associated socio-economic cost is immense and keeps increasing over time. this has led to it being one of the diseases that has been most investigated in recent years, at the clinical-medical, biological, biochemical and chemical levels. the success of any treatment for said disease lies in the understanding of the molecular basis of how the disease occurs at a chemical level in the brain. therefore, this project aims to establish how the interaction of fe-amyloid adducts with molecular oxygen occurs to give reactive oxygen species, one of those responsible for the neurodegenerative fall. computational chemistry tools will be used to study this mechanism and obtain an energy profile that accounts for the most critical steps in the formation of oxygen species.

Elucidate all possible reaction mechanisms of several fe + 2 / fe + 3-a? complexes with molecular oxygen for ros formation using dft methods.

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