Attia Khalid A M, El-Abasawi Nasr M, El-Olemy Ahmed, Serag Ahmed
Pharmaceutical Analytical Chemistry Department, Faculty of Pharmacy, Al-Azhar University, Cairo, Egypt.
Luminescence. 2018 Mar;33(2):382-390. doi: 10.1002/bio.3425. Epub 2017 Nov 10.
In this article, one of the potential degradation products of the novel antiviral drug simeprevir was isolated and characterized by means of infrared (IR) and mass spectrometry. Moreover, comparative molecular docking, ADMET (absorption, distribution, metabolism, excretion - toxicity) and insilico toxicity prediction studies were applied to evaluate the activity of simeprevir and its degradation product. Furthermore,a simple, accurate and selective second derivative synchronous spectrofluorimetric method was developed for the determination of simeprevir in the presence of its oxidative degradation product.The synchronous fluorescence spectra of both compounds were measured in ethanol at pH 2.0 usingΔλ of 140 nm and the peak amplitude of the second derivative spectra were measured at 442 nm. The method was rectilinear over the concentration range of 0.2 to 2.0 μg/ml and validated according to the ICH (International Conference on Harmonization) guidelines. Moreover, the method was statistically compared to the reverse-phase high-performance liquid chromatography (RP-HPLC) method and good results were obtained.
在本文中，新型抗病毒药物西米普明的一种潜在降解产物通过红外（IR）和质谱法进行了分离和表征。此外，应用比较分子对接、ADMET（吸收、分布、代谢、排泄 - 毒性）和计算机模拟毒性预测研究来评估西米普明及其降解产物的活性。此外，还开发了一种简单、准确且选择性好的二阶导数同步荧光光谱法，用于在其氧化降解产物存在的情况下测定西米普明。在pH 2.0的乙醇中，使用140 nm的Δλ测量两种化合物的同步荧光光谱，并在442 nm处测量二阶导数光谱的峰幅度。该方法在0.2至2.0 μg/ml的浓度范围内呈线性，并根据国际协调会议（ICH）指南进行了验证。此外，该方法与反相高效液相色谱（RP-HPLC）法进行了统计学比较，结果良好。
