基于下丘脑-垂体-腺轴的酸盐对生殖毒性影响:从理论方法构建优先控制列表
Botian Xiao1,2, Hao Yang1,2, Yunxiang Li1,2
1College of Environmental Science and Engineering, North China Electric Power University, Beijing 102206, China.
International journal of molecular sciences
|August 14, 2025
概括
甲酸 (PAE) 通过破坏下丘脑-垂体-淋巴结核 (HPG) 轴构成生殖风险. 有较少碳的分支PAE具有更高的风险,特定分子被确定为不可接受的风险.
科学领域:
- 环境毒理学环境毒理学
- 内分泌学 在内分泌学.
- 计算化学是一种计算化学.
背景情况:
- 酸盐 (PAE) 是广泛存在的环境污染物.
- 经过多年研究,PAE与严重的健康问题有关,特别是生殖毒性.
- 下垂体-垂体-腺 (HPG) 轴是内分泌干扰的关键目标.
研究的目的:
- 在HPG轴上研究22种PAE的生殖毒性风险.
- 确定与PAE生殖毒性相关的关键分子特征和描述因素.
- 提出特定的PAE分子和不可接受风险的指标.
主要方法:
- 使用了分子对接和分子动力学模拟.
- 机器学习分析被用来确定关键描述符.
- 分析了22个PAE的结构-活动关系.
主要成果:
- 分支PAE显示出比线性PAE更高的生殖毒性风险,风险与碳元素数相反比例.
- 五种PAE分子 (DIPRP,DMEP,DMP,DPP,DUP) 被确定具有不可接受的风险.
- 红外线和ATSC8e被确定为影响毒性的关键描述因素;碳基结构,替代物位置和电子阴性是关键因素.
结论:
- PAE结构,包括分支,碳素数,碳基,替代物和电子阴性,显著影响HPG轴的破坏.
- 这项研究为了解PAE生殖毒性机制提供了理论基础.
- 发现有助于制定风险减轻策略,并探索新出现的污染物的内分泌干扰效应.
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