Research Center of Oils and Fats, Kermanshah University of Medical Sciences, Kermanshah, Iran.
Department of Biology, Faculty of Science, Razi University, Kermanshah, Iran.
Bioelectrochemistry. 2018 Oct;123:162-172. doi: 10.1016/j.bioelechem.2018.05.008. Epub 2018 May 16.
In this work, voltammetric data recorded at a glassy carbon electrode (GCE) were separately used to investigate the interactions of entacapone (Comtan, CAT) with human serum albumin (HSA). Then, an augmented data matrix was constructed by the combination of voltammetric and spectroscopic data and simultaneously analysed by multivariate curve resolution-alternating least squares (MCR-ALS) to obtain more information about CAT-HSA interactions. The absence of rotational ambiguities in results obtained by MCR-ALS was verified with the help of MCR-BANDS and we confirmed that the results were unambiguous and reliable. Binding of CAT to HSA was also modeled by molecular docking and the results were compatible with those of obtained by recording experimental data. Hard-modeling of combined voltammetric and spectroscopic data by EQUISPEC as an efficient chemometric algorithm helped us to compute binding constant of CAT-HSA complex specie which was in a good agreement with the binding constant value obtained by direct analysis of experimental data. For electrochemical sensing of serum albumin two amperometric measurements were performed to determine HSA in 2-27 nM and 27-70 nM with a limit of detection of 0.51 nM and a sensitivity of 1.84 μA nM.
在这项工作中，分别使用玻碳电极（GCE）上记录的伏安数据来研究恩他卡朋（Comtan，CAT）与人血清白蛋白（HSA）的相互作用。然后，通过组合伏安和光谱数据构建了一个扩充的数据矩阵，并通过多元曲线分辨交替最小二乘法（MCR-ALS）同时分析，以获得有关 CAT-HSA 相互作用的更多信息。借助 MCR-BANDS 验证了 MCR-ALS 获得的结果不存在旋转歧义，我们确认结果是明确且可靠的。通过分子对接对 CAT 与 HSA 的结合进行建模，结果与通过记录实验数据获得的结果一致。EQUISPEC 作为一种有效的化学计量学算法，对组合伏安和光谱数据进行硬建模，有助于我们计算 CAT-HSA 配合物的结合常数，该常数与直接分析实验数据获得的结合常数值吻合良好。为了进行血清白蛋白的电化学传感，进行了两种电流测量来测定 2-27 nM 和 27-70 nM 范围内的 HSA，检测限为 0.51 nM，灵敏度为 1.84 μA nM。
