使用网络毒理学,分子对接和分子动力学模拟来评估双A的神经毒性
Wanyu Huang1,2, Xuanyu Lin1,2, Shuang Li1,2
1Wenzhou TCM Hospital of Zhejiang Chinese Medical University (Wenzhou Hospital of Traditional Chinese Medicine), Wenzhou, China.
International journal of toxicology
|November 29, 2025
概括
双甲 (BPA) 是一种内分泌干扰物,可能会损害人类的神经系统. 这项研究使用计算方法识别了关键的分子标和涉及BPA诱导神经毒性的途径,揭示了潜在的机制.
科学领域:
- 环境毒理学环境毒理学
- 计算生物学 计算生物学
- 神经科学是一个神经科学.
背景情况:
- 双甲 (BPA) 是一种广泛存在的内分泌干扰物,可疑具有神经毒性作用.
- 了解BPA神经毒性的分子机制对于公共卫生至关重要.
研究的目的:
- 为了阐明双A (BPA) 诱导的神经毒性的分子机制.
- 确定受BPA暴露影响的关键分子标和途径.
主要方法:
- 综合网络毒理学,分子对接和分子动力学模拟.
- 对多个数据库 (CTD,ChEMBL,STITCH,GeneCards,OMIM) 的分析,以确定255个潜在的神经毒性标.
- 蛋白与蛋白相互作用 (PPI) 网络分析以确定核心目标和功能丰富分析.
主要成果:
- 确定了255个潜在的神经毒性目标,其中52个核心目标包括TNF,TP53,INS,ESR1和PTGS2作为关键枢纽.
- 核心目标丰富于炎症反应,神经退行,MAPK信号传递,血清突触和癌症通路.
- 分子对接和动力学模拟证实了BPA与ESR1,TNF和TP53等核心目标之间的稳定结合相互作用.
结论:
- 计算分析提供了对BPA诱导的神经毒性的分子机制的见解.
- 这些发现突显了特定信号通路和蛋白质点在BPA病变发生过程中的作用.
- 结果可以为未来的研究和对BPA神经效应的假设生成提供信息.
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