对量化结构-活性关系 (QSAR) 模型的审查,以预测由化学物质引起的甲状腺激素系统干扰
Marco Evangelista1,2, Ester Papa1
1QSAR Research Unit in Environmental Chemistry and Ecotoxicology, Department of Theoretical and Applied Sciences, University of Insubria, Via J.H. Dunant 3, 21100 Varese, Italy.
破坏甲状腺激素 (TH) 系统的化学物质是对发展的关注. 本综述绘制了定量结构-活性关系 (QSAR) 模型,作为动物试验的替代方案,用于预测TH中断风险.
科学领域:
- 毒理学 毒理学 毒理学
- 计算化学的计算化学
- 内分泌学 在内分泌学.
背景情况:
- 甲状腺激素 (TH) 系统因化学物质的破坏会影响新陈代谢,生长和大脑发育.
- 化学危害评估的传统动物试验是资源密集的,在道德上具有挑战性.
- 像QSAR一样,需要新的方法方法 (NAM) 来改善化学安全评估.
研究的目的:
- 审查和绘制定量结构-活性关系 (QSAR) 模型的发展,以预测甲状腺激素系统中断.
- 专注于QSAR,解决TH中断的不良结果途径中的分子启动事件.
- 确定现有的模型,漏洞,并为未来的非动物化学危险评估研究提供信息.
主要方法:
- 对2010年至2024年TH中断的QSAR模型的系统文献综述.
- 根据预先定义的标准选择了30篇论文,产生了86种不同的QSAR模型.
- 分析终点,化学类,数据源,建模方法和分子描述符与机械解释的分析.
主要成果:
- 在30篇审查的论文中,确定了86个预测TH系统中断的QSAR模型.
- 该审查详细介绍了所使用的终点,化学类,数据源和建模策略.
- 选择的分子描述物的机械解释为QSAR模型的适用性提供了洞察力.
结论:
- 本综述提供了评估化学物质对TH系统影响的QSAR模型的最新概述.
- 发现的差距突出了未来研究领域,以推进非动物化学品安全测试.
- 这些发现支持开发强大的QSAR工具,以减轻与TH破坏者相关的风险.
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