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评估MSTI试验在预测化合物杂交性和细胞毒性方面的有用性

Laken Kruger¹, Deborah K Ngan¹, Tuan Xu¹

¹Division of Pre-clinical Innovation, National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, Maryland 20850, United States.

Chemical research in toxicology

|September 10, 2024

概括

该MSTI试验有效地预测化学杂交和细胞毒性,尽管一些结构特征会导致错误的阳性和阴性. 这有助于研究人员在高通量查中有效地识别潜在的有问题的化合物.

科学领域:

化学生物学化学生物学
毒理学毒理学毒理学
高通量选高通量选

背景情况:

非特定的反应性化学物质可以干扰高通量测试结果,由于杂乱性或细胞毒性.
识别这些干扰化合物对于准确的测试解释和排除文物至关重要.
在MSTI (E) -2-(4-mercaptostyryl) -1,3,3-trimethyl-3H-indol-1-ium测定中,使用含醇的光探针来检测电恋反应.

研究的目的:

评估MSTI测定对化合物杂交性和细胞毒性的预测能力.
在MSTI测定中识别与虚假阳性和虚假阴性结果相关的化学特征.
评估MSTI测定在有效识别潜在的细胞毒性或乱交化合物的实用性.

主要方法:

将Tox21 10K库化合物的MSTI测试活性与来自广泛测试小组的杂交性和细胞毒性数据进行比较.
分析了化合物的结构特征,这些化合物在MSTI测定结果和它们已知的杂乱性/细胞毒性之间存在差异.
利用统计分析来确定MSTI试验的预测性能 (灵敏度,特异性).

主要成果:

在预测化学杂交性/细胞毒性方面,MSTI试验表现出高特异性 (0.97) 和中度敏感性 (0.55).
在3,407个评估的化合物中,发现了92个假阳性和227个假阴性.
碳胺和基化物与错误阳性 (53%) 和错误阴性 (19%) 相关.

结论:

在高通量查中,MSTI试验是预测化学杂交和细胞毒性的宝贵工具.
了解错误结果的结构基础可以改进试验解释和化合物选择.
这种测试有助于研究人员有效地识别可能因反应性,乱交性或细胞毒性导致测试工件的化合物.

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