对有机引起的毒性进行生态相关的计算不利结果途径的综合性基于网络的构建
Shreyes Rajan Madgaonkar1,2, Nikhil Chivukula1,2, Vasavi Garisetti1
1The Institute of Mathematical Sciences (IMSc), Chennai, India.
Environmental toxicology and chemistry
|January 28, 2026
概括
这项研究引入了一个新的计算框架,用于构建鱼类有机毒性不良结果途径 (AOP). 它确定了四种新的途径,有助于更快地评估毒理风险.
科学领域:
- 环境毒理学环境毒理学
- 计算生物学 计算生物学
- 网络科学 网络科学
背景情况:
- 负面结果途径 (AOPs) 将分子事件与生物体水平的毒性联系起来.
- 开发AOP需要大量的资源;计算AOP (cAOP) 提供加速.
- 有机对水生生态系统构成重大风险.
研究的目的:
- 开发一个集成的基于网络的框架来构建cAOPs.
- 为了阐明有机在鱼类中毒性的机制.
- 利用现有的毒理学数据,确定有机的新型AOP.
主要方法:
- 来自公共数据库的有机化合物,鱼类毒性和蛋白质的精选数据.
- 采用分子对接来识别蛋白质-配体相互作用.
- 集成数据与本体学和AOP-Wiki建立一个毒性网络,并确定新的CAOPs.
主要成果:
- 构建了一个有机毒性网络,有197个节点和243个边缘.
- 识别和排名生物学上相关的途径.
- 提出了四种与氨过氧化酶结合或金属氨水平相关的新型cAOPs,导致鱼类的神经或失生症的结果.
结论:
- 开发的框架有效地构建了对鱼类有机毒性的cAOP.
- 这种方法支持毒理风险评估中的新方法方法 (NAMs).
- 该框架可以适应各种污染物和物种,推进预测毒理学.
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