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通过综合网络毒理学和分子对接策略,揭示甲酸盐诱导的神经发育障碍中的分子机制和突出目标

Desu Gayathri Niharika¹, Punam Salaria¹, Amarendar Reddy M¹

¹Department of Chemistry, School of Sciences, National Institute of Technology Andhra Pradesh, Tadepalligudem, Andhra Pradesh, India.

Journal of biochemical and molecular toxicology

|February 9, 2026

概括

酸盐暴露可能会损害神经发育,可能导致注意力缺陷多动障碍 (ADHD) 和自闭症谱系障碍 (ASD). 这项研究确定了关键的分子标和甲酸盐诱导的神经毒性涉及的途径.

科学领域:

环境毒理学环境毒理学
神经科学是一个神经科学.
计算生物学计算生物学

背景情况:

酸盐是环境污染物和内分泌干扰物,与ADHD和ASD等神经发育障碍有关.
酸盐诱导的神经毒性背后的分子机制在很大程度上仍然是未知的.
早期接触甲酸盐对人类健康构成重大风险.

研究的目的:

调查涉及到甲酸诱导的ADHD和ASD的分子标和途径.
通过综合网络毒理学和分子对接,阐明甲酸盐神经毒性的机制.
为开发治疗策略提供基础,以对抗酸盐诱导的神经发育影响.

主要方法:

从数据库中提取了酸盐,ADHD和ASD目标,确定了21个常见目标.
利用网络分析来确定核心目标 (BDNF,ESR1) 和功能丰富分析来识别路径.
在 GEO 数据库数据和分子对接/动力学模拟上使用权重基因同表达网络分析 (WGCNA),以验证甲酸与甲酸的向相互作用.

主要成果:

网络分析确定了BDNF和ESR1作为甲酸盐诱导的神经毒性的中心目标.
功能丰富揭示了核心点在多个关键生物途径中的参与.
分子对接和动力学模拟证实了特定甲酸盐 (DEHP,DINP) 和核心标 (BDNF,ESR1) 之间的高结合亲和力和稳定的相互作用.

结论:

通过特定的分子标和途径,甲酸暴露与神经发育障碍密切相关.
BDNF和ESR1是甲酸盐诱导的神经毒性的关键分子参与者.
研究结果提供了关于酸盐对神经发育的不良影响的见解,并为潜在的治疗干预提供了信息.

关键词:

注意力缺陷多动性障碍注意力缺陷多动性障碍自闭症谱系障碍自闭症谱系障碍分子对接的分子对接.网络毒理学网络毒理学甲酸甲酸是一种

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