Synchronous spectrofluorimetry and chemometric modeling: A synergistic approach for analyzing simeprevir and daclatasvir, with application to pharmacokinetics evaluation,Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

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Synchronous spectrofluorimetry and chemometric modeling: A synergistic approach for analyzing simeprevir and daclatasvir, with application to pharmacokinetics evaluation
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy ( IF 4.3 ) Pub Date : 2024-04-02 , DOI: 10.1016/j.saa.2024.124245
Ahmed Serag ₁ , Reem M Alnemari ₂ , Maram H Abduljabbar ₃ , Manal E Alosaimi ₄ , Atiah H Almalki ₅

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Simeprevir and daclatasvir represent a cornerstone in the management of Hepatitis C Virus infection, a global health concern that affects millions of people worldwide. In this study, we propose a synergistic approach combining synchronous spectrofluorimetry and chemometric modeling i.e. Partial Least Squares (PLS-1) for the analysis of simeprevir and daclatasvir in different matrices. Moreover, the study employs firefly algorithms to further optimize the chemometric models via selecting the most informative features thus improving the accuracy and robustness of the calibration models. The firefly algorithm was able to reduce the number of selected wavelengths to 47–44% for simeprevir and daclatasvir, respectively offering a fast and sensitive technique for the determination of simeprevir and daclatasvir. Validation results underscore the models' effectiveness, as evidenced by recovery rates close to 100% with relative root mean square error of prediction (RRMSEP) of 2.253 and 2.1381 for simeprevir and daclatasvir, respectively. Moreover, the proposed models have been applied to determine the pharmacokinetics of simeprevir and daclatasvir, providing valuable insights into their distribution and elimination patterns. Overall, the study demonstrates the effectiveness of synchronous spectrofluorimetry coupled with multivariate calibration optimized by firefly algorithms in accurately determining and quantifying simeprevir and daclatasvir in HCV antiviral treatment, offering potential applications in pharmaceutical formulation analysis and pharmacokinetic studies for these drugs.

中文翻译：

同步荧光光谱法和化学计量学建模：一种分析 simeprevir 和 daclatasvir 的协同方法，应用于药代动力学评价

Simeprevir 和 daclatasvir 是管理丙型肝炎病毒感染的基石，丙型肝炎病毒感染是影响全球数百万人的全球健康问题。在这项研究中，我们提出了一种结合同步荧光光谱法和化学计量学建模的协同方法，即偏最小二乘法（PLS-1），用于分析不同基质中的 simeprevir 和 daclatasvir。此外，该研究采用 firefly 算法，通过选择信息量最大的特征来进一步优化化学计量模型，从而提高校准模型的准确性和稳健性。萤火虫算法能够将 simeprevir 和 daclatasvir 的选定波长数量分别减少到 47-44%，为测定 simeprevir 和 daclatasvir 提供了一种快速灵敏的技术。验证结果强调了模型的有效性，simeprevir 和 daclatasvir 的恢复率接近 100%，相对均方根预测误差（RRMSEP）分别为 2.253 和 2.1381。此外，所提出的模型已被应用于确定 simeprevir 和 daclatasvir 的药代动力学，为它们的分布和消除模式提供了有价值的见解。总体而言，该研究证明了同步荧光分光光度法与萤火虫算法优化的多变量校准相结合，在准确测定和定量 HCV 抗病毒治疗中的 simeprevir 和 daclatasvir 方面的有效性，为这些药物的药物制剂分析和药代动力学研究提供了潜在应用。

更新日期：2024-04-02

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