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甲状腺眼病对有机酸 Ester 的潜在影响基于机器学习和分子对接

Tianqi Jia¹, Wenbin Liu², Arturo A Keller³

¹Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 100085, China; College of Resources and Environment, University of Chinese Academy of Sciences, Beijing 101408, China; Bren School of Environmental Science and Management, University of California, Santa Barbara, CA 93106, USA.

The Science of the total environment

|December 4, 2024

概括

有机酸 (OPEs) 与甲状腺眼病 (TED) 有关. 在TED患者中发现了更高的OPE水平,而aryl OPEs显示强烈的与甲状腺刺激激素受体 (TSHR) 结合.

科学领域:

环境健康环境健康
内分泌学在内分泌学.
毒理学毒理学毒理学

背景情况:

有机酸 (OPE) 在消费品和建筑材料中普遍存在.
一些OPE作为甲状腺刺激激素受体 (TSHR) 的激动剂,可能导致甲状腺眼病 (TED).

研究的目的:

调查OPE暴露和TED之间的关联.
使用计算方法探索OPEs影响TSHR活动的分子机制.

主要方法:

从TED患者和对照组的血清和尿液中分析OPE度.
机器学习和分子对接的应用,以评估OPE-TSHR结合亲和力.
基于化学结构的OPE-TSHR相互作用的预测模型的开发.

主要成果:

与对照人群相比,TED患者的OPE和di-OPE血清和尿液度显著更高 (p <0.05).
阿里尔OPE显示出与TSHR的结合亲和力最高.
一个预测模型表明,1011个OPE中的28%倾向于与TSHR结合,其中关键的子结构被确定为高亲和力.

结论:

OPE暴露与TED有关,可能是通过TSHR激进.
了解OPE结构-活性关系为设计更安全的化学品和减轻甲状腺损伤提供了洞察力.
这项研究强调了在内分泌干扰和TED病因学方面考虑OPE的必要性.

关键词:

机器学习机器学习分子对接是分子对接.在OPE中,OPE是OPE,OPE是OPE.人权最高法院的人权最高法院甲状腺眼睛疾病甲状腺眼病

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