Abstract：
This study aims to develop a suitable electrochemical electrode through the incorporation of potassium montmorillonite (MMTK10)clay into the carbon matrix for the direct and sensitive determination of paracetamol (PAR) in pharmaceutical formulations. Electrochemical characterization of the electrodes involves the use of techniques such as cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), and differential pulse voltammetry (DPV). The results reveal that the voltammetric response of PAR is linear over a wide concentration range (1.0-15 μM), with a low detection limit of 0.46 μM. Analytically, PAR recovery results were around 94%, indicating that the developed electrode is highly suitable for PAR detection in pharmaceutical formulation. Additionally, density functional theory (DFT) is employed to investigate the reactivity of PAR and explain the interaction process of PAR on the electrode surface at different pH values. A Monte Carlo simulations model is developed to provide a deeper understanding of the adsorption mechanism, particularly to comprehend molecular interactions and preferential orientations of PAR with MMT fractions at the electrode surface. Reduced Density Gradient is calculated and discussed using techniques such as Multiwfn and Visualization of Molecular Dynamics. The developed CPE-MMTK10 sensor provided a simple preparation method, rapid response, high sensitivity, reproducibility, strong selectivity, and extended stability. Moreover, there is a good correlation between most parameters calculated by DFT and experimental results, thereby reinforcing the validity of the theoretical approach in this study.
摘要：
本研究旨在通过将钾蒙脱石（MMTK10）粘土掺入碳基质中来开发合适的电化学电极，以直接和灵敏地测定药物制剂中的扑热息痛（PAR）。电极的电化学表征涉及使用循环伏安法（CV）等技术，电化学阻抗谱（EIS），和差分脉冲伏安法(DPV)。结果表明，PAR的伏安响应在很宽的浓度范围内（1.0-15μM）是线性的，具有0.46μM的低检测限。分析,PAR回收率在94%左右，表明开发的电极非常适合用于药物制剂中的PAR检测。此外,采用密度泛函理论（DFT）研究了PAR的反应性，并解释了不同pH值下PAR在电极表面的相互作用过程。建立了蒙特卡罗模拟模型，以更深入地了解吸附机理，特别是理解PAR与电极表面MMT组分的分子相互作用和择优取向。使用Multiwfn和分子动力学可视化等技术计算和讨论降低的密度梯度。所研制的CPE-MMTK10传感器提供了一种简单的制备方法,快速反应,高灵敏度,再现性，强选择性,和扩展的稳定性。此外，通过DFT计算的大多数参数与实验结果之间具有良好的相关性，从而加强了本研究理论方法的有效性。
