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计算选揭示了整个类的CYP19A1结合潜力,跨越了多基和多基物质

Meihua Zhang¹, Xiaotan Shi², Yongfei Zheng²

¹Key Laboratory of Maternal & Fetal Medicine of National Health Commission of China, Shandong Provincial Maternal and Child Health Care Hospital Affiliated to Qingdao University, Jinan250001 China.

Ecotoxicology and environmental safety

|January 6, 2026

概括

和多醇基物质 (PFAS) 与芳香酶 (CYP19A1) 结合,这种酶对雌激素的产生至关重要. 这种全类互动表明需要更广泛的监管方法来解决PFAS生殖毒性问题.

科学领域:

环境化学环境化学
毒理学毒理学毒理学
生物化学生物化学

背景情况:

和多醇基物质 (PFAS) 是广泛存在的环境污染物,与不利的生殖结果有关.
PFAS与雌激素生物合成中的关键酶CYP19A1 (芳酶) 的相互作用尚不清楚.
芳香酶活性对于调节激素水平和生殖健康至关重要.

研究的目的:

调查各种PFAS与CYP19A1结合的潜力1.
描述特定的PFAS和CYP19A1.1之间的分子相互作用.
为 PFAS 诱导的生殖毒性提供机制性见解.

主要方法:

开发了一个基于药理的虚拟查框架,以评估对10946个EPA目录的PFAS的CYP19A1结合.
使用严格的统计指标 (AUC,MCC) 验证的药模型.
采用分子动力学模拟和实验性细胞热转移试验 (CETSA) 进行验证.

主要成果:

选的PFAS中有90.1%显示可能与CYP19A1结合,其中7078种具有高可信度的结合剂.
perfluorohexanesulfonic acid (PFHxS) 的结合稳定性优于 perfluorooctanoic acid (PFOA) 的结合稳定性,因为它具有更强的结合.
实验分析证实PFHxS.通过PFHxS直接结合和热稳定CYP19A1.

结论:

结合CYP19A1是各种PFAS的共同特性,不仅限于遗留化合物.
这些发现挑战了每种化学品的风险评估,并支持基于组的PFAS监管.
对PFAS与CYP19A1相互作用的机制理解为生殖毒理风险评估提供了基础.

关键词:

在 CYP19A1A1 中.计算毒理学计算毒理学在PFAS中,我们可以使用PFAS.制药类型的建模.虚拟选是一个虚拟的选.

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