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A first-principles study on potential chelation agents and indicators of Alzheimer's disease

机译：潜在螯合剂和阿尔茨海默病指标的一项原则研究

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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.
机译：人血清转移素参与铝脑屏障的铝的运输。神经元内的铝积聚导致细胞降解。在我们的研究中，我们考虑了来自铝 - 人血清转移素复合物的12个铝潜在螯合剂和阿尔茨海默氏症的3个潜在指标。我们对铝 - 螯合剂复合物的结合能和铝 - 人血清转移素复合物的结合能进行比较密度函数理论计算，并确定铝 - 螯合剂络合物的电荷转移。我们的研究结果表明，CDTA是具有直接螯合潜力的唯一一种，但是1-乙基-3-羟基吡啶-2-一，柠檬酸，DTPA，草酸和水杨酰胺酸也与铝具有强且稳定的粘合剂有能力成为潜在的螯合剂。电荷转移计算进一步实施了这6个螯合剂与铝具有强且稳定的粘合。此外，我们评估了阿尔茨海默病的潜在指标。具有与人血清转移素相似的结合亲和力的金属，因为铁的潜在指标是阿尔茨海默病的潜在指标。由于镓 - 人血清转移素复合物的结合能和铟 - 人血清转移素复合物的差异很小，我们确定了镓和铟可能是阿尔茨海默病的潜在指标。

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