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贝鲁莫司地尔及其降解产物的综合色谱分析:方法开发、验证及计算机毒性评估

Comprehensive chromatographic analysis of Belumosudil and its degradation products: Development, validation, and In silico toxicity assessment.

作者信息

Ali Awadh M, Alanazi Mohammed M, Attwa Mohamed W, Darwish Ibrahim A, Darwish Hany W

机构信息

Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh, 11451, Saudi Arabia.

出版信息

Heliyon. 2024 Sep 24;10(19):e38369. doi: 10.1016/j.heliyon.2024.e38369. eCollection 2024 Oct 15.

Abstract

Following ICH guidelines, the stability of Belumosudil, a novel protein kinase inhibitor, was tested under different stress conditions (hydrolytic, oxidative, photolytic, and thermal). A selective and efficient separation of Belumosudil and its degradation products was achieved using a Quality by Design approach. In-silico predictions using Zeneth Nexus® software were employed to assess the compound's degradation under various stress scenarios. The methodology developed through experimental design analyzed crucial process parameters connected with chromatographic systems. Reversed-phase high-performance liquid chromatography with a C18 column and a gradient mobile phase of acetonitrile and 25 mM ammonium hydrogen carbonate buffer (pH 5.6) were utilized. For structural characterization and identification of degradation products, UPLC-quadrupole tandem mass spectrometry was employed. Four distinct degradation products were identified under different stress settings. The method was thoroughly validated, assessing accuracy, selectivity, repeatability, system suitability, and linearity range (5.0-120.0 μg/mL). To predict mutagenicity and toxicity, DEREK Nexus® software was used. Two degradation products were predicted to induce skin sensitization, irritation, and hepatotoxicity in humans.

摘要

按照国际人用药品注册技术协调会(ICH)指南,对新型蛋白激酶抑制剂贝利莫司地尔在不同应激条件下(水解、氧化、光解和热解)的稳定性进行了测试。采用质量源于设计的方法实现了贝利莫司地尔及其降解产物的选择性高效分离。使用Zeneth Nexus®软件进行计算机模拟预测,以评估该化合物在各种应激情况下的降解情况。通过实验设计开发的方法分析了与色谱系统相关的关键工艺参数。采用反相高效液相色谱法,使用C18柱和乙腈与25 mM碳酸氢铵缓冲液(pH 5.6)的梯度流动相。为了对降解产物进行结构表征和鉴定,采用了超高效液相色谱-四极杆串联质谱法。在不同应激条件下鉴定出了四种不同的降解产物。该方法经过了全面验证,评估了准确性、选择性、重复性、系统适用性和线性范围(5.0 - 120.0 μg/mL)。为了预测致突变性和毒性,使用了DEREK Nexus®软件。预测有两种降解产物会在人体中引起皮肤致敏、刺激和肝毒性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/928f/11466582/95cc4bf6a97d/gr1.jpg

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