在二醇化合物的形分析中,通过药模拟,分子对接和动力学模拟来检测双醇化合物的雌激素作用
Lifeng Wang1, Ning Li2, Linlin Wang1
1Clinical Research Center for Obstetrics and Gynecology, Key Laboratory of Maternal & Fetal Medicine of National Health Commission of China, Shandong Provincial Maternal and Child Health Care Hospital Affiliated to Qingdao University, Jinan 250001, China.
Journal of hazardous materials
|September 19, 2025
概括
这项研究开发了一个计算框架,用于选双化合物的雌激素潜力. 分析确定了74种化合物,包括双M和三,作为潜在的内分泌干扰物.
科学领域:
- 环境化学环境化学
- 计算毒理学计算毒理学
- 药理学 药理学是指药理学的学科.
背景情况:
- 双化合物是广泛存在的环境污染物.
- 在广泛应用之前,对强大的毒性评估至关重要.
- 雌激素活性对健康构成重大风险.
研究的目的:
- 开发和验证一个计算框架来评估双化合物的雌激素潜力.
- 系统地选一个庞大的双化合物库以检测雌激素活性.
- 为了确定具有高雌激素潜力和多目标结合能力的特定双化合物.
主要方法:
- 在silico虚拟选中使用药模拟,分子对接和分子动力学模拟.
- 开发具有高分辨能力 (≥80%) 的预测模型.
- 对427种双化合物的系统虚拟选.
主要成果:
- 建立了一个有效的计算框架,能够识别雌激素化合物.
- 在427个选的双化合物中,确定了74个具有雌激素潜力的双化合物.
- 突出显示双M和三作为主要候选物,因为它们具有高的结合能力和与雌激素受体 (ERα,ERβ和ERRγ) 的多目标相互作用.
结论:
- 经过验证的计算框架是对双替代品监管查和危险识别的有效工具.
- 双M和三具有显著的雌激素潜力和多目标结合.
- 这种方法有助于积极识别潜在有害的双化合物.
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