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RTP: One Effective Platform to Probe Reactive Compound Transformation Products and Its Applications for a Reactive Plasticizer BADGE
Environmental Science & Technology ( IF 10.8 ) Pub Date : 2021-11-17 , DOI: 10.1021/acs.est.1c05262
Min Liu 1, 2 , Jie Jiang 3 , Jie Zheng 4 , Tao Huan 5 , Bei Gao 6 , Xunchang Fei 1 , Yulan Wang 4 , Mingliang Fang 1, 2
Affiliation  

Reactive compounds, such as covalent toxicants/drugs, have their ubiquitous occurrences and are known to react with protein or DNA in human beings, but their reactions with endogenous metabolites are rarely understood. Currently, a viable platform is demanded for discovering their reaction products since their efficacy/toxicity may be altered after the reaction. We aim to develop a platform for identifying unknown abiotic or biotransformation products for these reactive compounds. Based on stable isotope-labeling (SIL) metabolomics, we have developed a novel and robust analytical platform, reactive compound transformation profiler (RTP), which can automatically analyze preannotated high-resolution mass spectrometry (LC-HRMS) data sets and uncover probable transformation products. Generally, RTP consists of four complementary steps: (1) selecting peak pairs of light and heavy-labeled products, (2) defining the “core structure mass” for possible reaction search, (3) constructing an endogenous metabolite reaction database, and (4) developing algorithms to propose the potential transformation products by searching against the database with a single-/multiple-site reaction. Its performance was validated using the reactive plasticizer bisphenol A diglycidyl ether (BADGE) in several sample matrices. This platform enabled the identification of novel transformation products while also demonstrating its capacity to filter out the false-positive signals and provide product annotation. The RTP is freely accessible at https://github.com/FangLabNTU/Reactive-Compound-Transformation-Profiler-RTP-.

中文翻译:

RTP:探索反应性化合物转化产物及其在反应性增塑剂徽章中的应用的一个有效平台

反应性化合物,例如共价毒物/药物,无处不在,并且已知会与人体中的蛋白质或 DNA 发生反应,但很少了解它们与内源性代谢物的反应。目前,需要一个可行的平台来发现它们的反应产物,因为它们的功效/毒性在反应后可能会改变。我们的目标是开发一个平台,用于识别这些反应性化合物的未知非生物或生物转化产物。基于稳定同位素标记 (SIL) 代谢组学,我们开发了一种新颖而强大的分析平台,即反应性化合物转化分析器 (RTP),它可以自动分析预先注释的高分辨率质谱 (LC-HRMS) 数据集并发现可能的转化产品。通常,RTP 由四个互补的步骤组成:(1) 选择轻标记和重标记产物的峰对,(2) 为可能的反应搜索定义“核心结构质量”,(3) 构建内源性代谢物反应数据库,以及 (4) 开发算法以提出潜在的转化通过单/多站点反应在数据库中搜索产品。使用反应性增塑剂双酚 A 二缩水甘油醚 (BADGE) 在多个样品基质中验证了其性能。该平台能够识别新的转化产品,同时还展示了其过滤假阳性信号和提供产品注释的能力。RTP 可在 https://github.com/FangLabNTU/Reactive-Compound-Transformation-Profiler-RTP- 免费访问。(2) 为可能的反应搜索定义“核心结构质量”,(3) 构建内源性代谢物反应数据库,以及 (4) 开发算法以通过单/多站点搜索数据库来提出潜在的转化产物反应。使用反应性增塑剂双酚 A 二缩水甘油醚 (BADGE) 在多个样品基质中验证了其性能。该平台能够识别新的转化产品,同时还展示了其过滤假阳性信号和提供产品注释的能力。RTP 可在 https://github.com/FangLabNTU/Reactive-Compound-Transformation-Profiler-RTP- 免费访问。(2) 为可能的反应搜索定义“核心结构质量”,(3) 构建内源性代谢物反应数据库,以及 (4) 开发算法以通过单/多站点搜索数据库来提出潜在的转化产物反应。使用反应性增塑剂双酚 A 二缩水甘油醚 (BADGE) 在多个样品基质中验证了其性能。该平台能够识别新的转化产品,同时还展示了其过滤假阳性信号和提供产品注释的能力。RTP 可在 https://github.com/FangLabNTU/Reactive-Compound-Transformation-Profiler-RTP- 免费访问。(4) 开发算法,通过用单/多位点反应搜索数据库来提出潜在的转化产物。使用反应性增塑剂双酚 A 二缩水甘油醚 (BADGE) 在多个样品基质中验证了其性能。该平台能够识别新的转化产品,同时还展示了其过滤假阳性信号和提供产品注释的能力。RTP 可在 https://github.com/FangLabNTU/Reactive-Compound-Transformation-Profiler-RTP- 免费访问。(4) 开发算法,通过用单/多位点反应搜索数据库来提出潜在的转化产物。使用反应性增塑剂双酚 A 二缩水甘油醚 (BADGE) 在多个样品基质中验证了其性能。该平台能够识别新的转化产品,同时还展示了其过滤假阳性信号和提供产品注释的能力。RTP 可在 https://github.com/FangLabNTU/Reactive-Compound-Transformation-Profiler-RTP- 免费访问。该平台能够识别新的转化产品,同时还展示了其过滤假阳性信号和提供产品注释的能力。RTP 可在 https://github.com/FangLabNTU/Reactive-Compound-Transformation-Profiler-RTP- 免费访问。该平台能够识别新的转化产品,同时还展示了其过滤假阳性信号和提供产品注释的能力。RTP 可在 https://github.com/FangLabNTU/Reactive-Compound-Transformation-Profiler-RTP- 免费访问。
更新日期:2021-12-07
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