防晒添加剂的降低雌激素风险:功能改善的酸盐的理论设计和评估
Yuhan Cui1, Wei He1, Zhonghe Wang1
1College of Environmental Science and Engineering, North China Electric Power University, Beijing 102206, China.
Journal of hazardous materials
|July 31, 2024
概括
新的酸盐 (SE) 替代品旨在减少健康风险,如雌激素性和皮肤敏感性,同时保持紫外线保护. 最好的候选者,EHS-5和EHS-15,表现出降低的雌激素性和增强的紫外线吸收性,并改善了安全性.
科学领域:
- 计算化学和药物设计.
- 摄影化学和材料科学 材料科学
- 毒理学和环境健康
背景情况:
- 基 (SEs) 是防晒中常见的紫外线吸收剂.
- SE带来健康风险,包括皮肤敏感化和雌激素效应.
- 需要更安全,高效的紫外线吸收器.
研究的目的:
- 设计具有高紫外线吸收率和降低雌激素性的新型SE替代品.
- 评估设计的SE替代品的安全性和可行性.
主要方法:
- 使用分子对接和Gaussian09进行初步评估.
- 应用2D-QSAR和3D-QSAR模型来设计73SE替代品.
- 对雌激素性,紫外线吸收性,皮肤敏感性,眼睛刺激性和皮肤透性进行了选.
主要成果:
- 设计的EHS-5和EHS-15表现出显著降低的雌激素性 (44.54%和17.60%) 和增强的紫外线吸收性 (249.56%和46.94%).
- EHS-5和EHS-15没有显示皮肤敏感性或眼睛刺激,并且皮肤透性降低.
- 推断出有利的光解和合成途径,表明良好的光降解性和合成性.
结论:
- 成功设计了更安全的SE替代品 (EHS-5,EHS-15),改善了紫外线保护和降低了健康风险.
- 确定了影响雌激素效应和紫外线吸收的关键分子特性.
- 设计的SE为防晒配方提供了一个有前途的替代品.
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