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Fast and sensitive detection of Procainamide: Combined SERS and DFT modeling studies
Journal of Molecular Liquids ( IF 5.3 ) Pub Date : 2021-09-22 , DOI: 10.1016/j.molliq.2021.117633
Nasurullah Mahar 1 , Muhammad Haroon 1 , Tawfik A. Saleh 1 , Abdulaziz A. Al-Saadi 1
Affiliation  

In this study, a surface-enhanced Raman scattering (SERS) spectroscopic approach was developed for a trace-level detection of procainamide in an aqueous medium. Silver-based nanoparticles as active substrates were synthesized using the reduction technique in presence of a citrate stabilizer and were characterized with UV–Vis, FT-IR, and FE-SEM techniques. The SERS spectra of procainamide were collected at a wide concentration range. The vibrational bands and frequency shifts associated with the enhanced Raman signals were identified, analyzed, and assigned to respective active modes. First-principle calculations were performed to elaborate on potential substrate-drug interaction possibilities and energies at the molecular level. The intensity enhancements observed for selected SERS peaks, namely at 1246 cm−1, 1370 cm−1, 1613 cm−1 and 1661 cm−1, were further utilized for the development of a consistent and fast quantification of procainamide. The developed approach displayed an excellent sensitivity and good reproducibility. The detection limit for procainamide was successfully attained at the level of one-tenth of nanomolar concentrations corresponding to a coefficient of regression (R2) of 0.9998. The obtained results revealed that this method is promising for drug and medical applications.



中文翻译:

普鲁卡因胺的快速灵敏检测:结合 SERS 和 DFT 建模研究

在这项研究中,开发了一种表面增强拉曼散射 (SERS) 光谱方法,用于水介质中普鲁卡因酰胺的痕量检测。在柠檬酸盐稳定剂存在下,使用还原技术合成银基纳米粒子作为活性基质,并用紫外-可见光、FT-IR 和 FE-SEM 技术进行表征。普鲁卡因胺的 SERS 光谱是在很宽的浓度范围内收集的。与增强的拉曼信号相关的振动带和频移被识别、分析并分配给各自的活动模式。进行第一性原理计算以在分子水平上详细说明潜在的底物-药物相互作用的可能性和能量。对选定的 SERS 峰观察到的强度增强,即在 1246 cm -1、1370 cm -1、1613 cm -1和1661 cm -1进一步用于开发一致且快速的普鲁卡因胺定量。开发的方法显示出出色的灵敏度和良好的重现性。普鲁卡因胺的检测限在十分之一纳摩尔浓度的水平下成功达到,对应于回归系数 ( R 2 ) 为 0.9998。获得的结果表明,该方法有望用于药物和医学应用。

更新日期:2021-09-27
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