Abstract
Human-serum transferrin is involved in the transportation of aluminum across the blood–brain barrier. Aluminum accumulation within the neuron causes the cell to degrade. In our research, we considered 12 potential chelators of aluminum from the aluminum–human serum transferrin complex and 3 potential indicators of Alzheimer's. We performed Density Functional Theory calculations comparing the binding energies of aluminum–chelator complexes and the binding energy of the aluminum–human serum transferrin complex and determined the charge transfer of the aluminum–chelator complex. Our results showed that CDTA is the only one that has direct chelation potential, but 1-ethyl-3-hydroxypyridin-2-one, citric acid, DTPA, oxalic acid, and salicylhydroxamic acid also had a strong and stable bond with aluminum and still have the ability to be potential chelators. The charge transfer calculation further enforces that these 6 chelators have strong and stable bonds with aluminum. Furthermore, we evaluated potential indicators of Alzheimer's disease. Metals that have a similar binding affinity to human serum transferrin as that of iron prove to be potential indicators of Alzheimer's disease. Due to the minimal difference in binding energies of the gallium–human serum transferrin complex and the indium–human serum transferrin complex to the iron–human serum transferrin complex, we determined that gallium and indium could be potential indicators of Alzheimer's disease.
Highlights
Neurological diseases affect millions of people throughout the world and have a variety of effects on humans including paralysis, muscle weakness, seizures, loss of sensation, blurry vision, poor cognitive abilities, unexplained pain, and decreased alertness.[1]
We investigated the potential chelation of aluminum from the human serum transferrin binding site and potential indicators of Alzheimer's disease (AD) by conducting a rst principle methods study
The indicator potential was determined by comparing the iron–human serum transferrin binding energy with different metal–human serum transferrin binding energies
Summary
Neurological diseases affect millions of people throughout the world and have a variety of effects on humans including paralysis, muscle weakness, seizures, loss of sensation, blurry vision, poor cognitive abilities, unexplained pain, and decreased alertness.[1]. The effects of AD cause a physical, nancial, and emotional strain on both the AD-afflicted individual and the individuals family members.[5] AD was rst discovered in 1910, and the rst drug developed to combat Alzheimer's was during the late 1980s.6 It is one of the most common diseases, and one new person in America develops AD every 68 seconds.[7] Since there is currently no cure for AD, current AD treatments only help mitigate the symptoms.[8] Drugs such as donepezil and National Graphene Research and Development Center, Spring eld, Virginia 22151, USA galantamine prevent the breakdown of acetylcholine, which improves mental functions including memory and attention.[8]. We carried out a computational calculation on replacing aluminum in serum transferrin with one of the metals from above, and we tried to determine a potential solution to aluminum bound to transferrin through a chelator Analysis of these effects probably will be useful in solving the cure for Alzheimer's and new methods of treatments
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