Li Jiawei, Zhang Cong, Wang Xiaohui, Zhang Jinjing, Liu Hanwen, Wu Xu
Shanghai Key Laboratory of Modern Optical System, Terahertz Technology Innovation Research Institute, School of Optical-Electrical and Computer Engineering, University of Shanghai for Science and Technology, Shanghai 200093, China.
Laboratory of Chemical Biology, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China.
Molecules. 2025 Apr 16;30(8):1791. doi: 10.3390/molecules30081791.
Pharmaceutical quality control plays a critical role in safeguarding patient safety and ensuring therapeutic efficacy. However, conventional analytical methods are often hindered by laborious procedures and complex chemical preparation requirements. This study presents a rapid, non-destructive pharmaceutical analysis approach by introducing terahertz spectroscopy for the dual-parametric detection of the anticoagulant warfarin. Characteristic absorption peaks of warfarin within the 4-10 THz range were experimentally identified and theoretically resolved through density functional theory calculations, employing both single-molecule and unit cell models. Furthermore, three strong absorption peaks were selected to construct multivariate regression models correlating spectral parameters (peak intensity and area) with warfarin weight, achieving a detection limit of 0.641 mg within a 5 min analytical workflow. This approach enables simultaneous molecular fingerprint identification and quantitative determination without chemical modification, meeting the requirements for the rapid screening of active pharmaceutical ingredients.
药物质量控制在保障患者安全和确保治疗效果方面发挥着关键作用。然而，传统分析方法常常受到繁琐程序和复杂化学制备要求的阻碍。本研究通过引入太赫兹光谱技术用于抗凝剂华法林的双参数检测，提出了一种快速、无损的药物分析方法。通过实验确定了华法林在4 - 10太赫兹范围内的特征吸收峰，并利用密度泛函理论计算，采用单分子和晶胞模型从理论上进行了解析。此外，选择了三个强吸收峰来构建多变量回归模型，将光谱参数（峰强度和面积）与华法林重量相关联，在5分钟的分析流程内实现了0.641毫克的检测限。这种方法无需化学修饰即可同时进行分子指纹识别和定量测定，满足了活性药物成分快速筛选的要求。
