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基于网络毒理学,分子对接和机器学习,阐明了双S诱导动脉样硬化的机制

Bing Guo¹, Xuan He²

¹Graduate School, Hunan University of Chinese Medicine, Changsha, Hunan, China.

Journal of applied toxicology : JAT

|February 20, 2025

概括

双S (BPS) 暴露可能通过破坏关键代谢途径促进动脉样硬化 (AS). 这项研究确定了参与BPS诱导心血管疾病的特定分子标,为预防提供了洞察力.

科学领域:

环境健康环境健康
心血管科学心血管科学
毒理学毒理学毒理学

背景情况:

像双S (BPS) 这样的环境污染物越来越多地与诸如动脉样硬化 (AS) 等心血管疾病有关.
通过BPS促进AS的精确分子机制仍然不完全理解.
人们越来越担心与化学物质接触相关的心血管风险.

研究的目的:

研究双S (BPS) 对动脉样硬化 (AS) 的作用背后的分子机制.
确定与心血管健康相关的关键生物点和受BPS暴露影响的途径.
为了解和潜在地减轻BPS诱导的心血管风险提供科学基础.

主要方法:

使用多个数据库 (ChEMBL,STITCH等) 为了确定34个潜在的BPS-AS目标.
使用STRING和Cytoscape构建了一个目标网络;通过DAVID.执行GO和KEGG丰富分析.
采用了五种机器学习方法来确定4个核心目标 (ANPEP,ADH5,PRCP,MGST1) 并通过分子对接验证了绑定.

主要成果:

暴露于BPS与通过破坏谷氨,和氨酸代谢来促进动脉样硬化 (AS) 有关.
在BPS诱导的AS中,四个核心分子标 (ANPEP,ADH5,PRCP,MGST1) 被确定为关键.
分子对接证实了BPS与这些已识别的核心目标之间的直接结合相互作用.

结论:

这项研究阐明了BPS诱导的动脉样硬化的分子机制,突出了关键的代谢途径和蛋白质标.
确定了核心目标,为制定针对BPS相关心血管损伤的有针对性的策略提供了基础.
这些发现为公共卫生政策和关于环境化学物质暴露的临床干预提供了重要的科学证据.

关键词:

动脉样硬化动脉样硬化双醇 S 是一种双醇.机器学习是机器学习.分子对接的分子对接.网络毒理学网络毒理学

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