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⁻¹.

在这项工作中，分别使用玻璃碳电极（GCE）上记录的伏安数据研究了entacapone（Comtan，CAT）与人血清白蛋白（HSA）的相互作用。然后，通过伏安和光谱数据的组合构建增强数据矩阵，并同时通过多变量曲线分辨率-交替最小二乘法（MCR-ALS）进行分析，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获得的结果中没有旋转歧义，并且我们证实了该结果是明确和可靠的。CAT与HSA的结合也通过分子对接建模，结果与通过记录实验数据获得的结果兼容。利用EQUISPEC对伏安和光谱数据进行硬建模，作为一种有效的化学计量算法，有助于我们计算CAT-HSA复杂物种的结合常数，这与通过直接分析实验数据获得的结合常数值非常吻合。为了对血清白蛋白进行电化学检测，进行了两次安培测量以测定2–27 nM和27–70 nM的HSA，检测限为0.51 nM，灵敏度为1.84μAnM^-1。