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用于光刻法中使用的高通量选蛋白与和多基基物质 (PFAS) 相互作用的蛋白质相互作用

Yuexin Cao¹, Carla A Ng²

¹Department of Civil & Environmental Engineering, University of Pittsburgh, 3700 O'Hara St., Pittsburgh, PA 15261, USA.

Journal of hazardous materials

|January 21, 2025

概括

这项研究开发了一种计算方法,以评估半导体制造中使用的和多基物质 (PFAS) 的危险性. 它确定了22种PFAS的预测蛋白质结合率高于PFOS,表明了潜在的毒理风险.

科学领域:

环境化学环境化学
计算毒理学计算毒理学
材料科学材料科学材料科学

背景情况:

在半导体制造业中,特别是光刻工艺中,和多基物质 (PFAS) 得到广泛使用.
由于实验数据有限,该部门许多PFAS的毒性和生物积累程度尚不清楚.

研究的目的:

开发一个计算框架来评估与光刻法相关的PFAS的潜在危害.
预测与生物积累和毒性相关的关键人类蛋白质的PFAS结合 afinities.

主要方法:

确定了96个与光刻法相关的PFAS.
综合分子动力学 (MD) 和对接模拟来预测PFAS与蛋白质的结合.
评估结合肝脂肪酸结合蛋白 (LFABP),血清白蛋白 (SA),PPARα,PPARγ,和TTR.

主要成果:

计算方法平衡速度和准确性,在预测绑定亲和关系方面,单独超越对接.
PFAS与蛋白质的结合通常随着化链长度和芳香环的增加而增加,但受到蛋白质口袋大小的限制.
确定了22种PFAS,其预测的结合亲和力比PFOS对至少一个标蛋白更强.

结论:

该研究提供了一种主动的方法来评估PFAS的危害,特别是对于缺乏实验数据的化学品.
这些发现突出了在半导体制造中使用的特定PFAS的潜在毒理问题.
这项工作有助于在日益增长的半导体需求中保护环境和人类健康.

关键词:

负面结果路径 (AOP)分子启动事件 (MIE)预测毒理学预测毒理学它与蛋白质结合.放松复杂的计划放松复杂的计划

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