对多元组件金属氧化物纳米材料的毒性评估采用结构-活性方法
G P Gakis1, I G Aviziotis1, C A Charitidis1
1Research Lab of Advanced, Composite, Nano-Materials and Nanotechnology, Materials Science and Engineering Department, School of Chemical Engineering, National Technical University of Athens, 9 Heroon Polytechneiou Street, Zografos, Athens 15780, Greece. charitidis@chemeng.ntua.gr.
Nanoscale
|October 4, 2023
概括
一个新的结构-活性关系 (SAR) 模型预测了多元组件纳米材料 (MCNMs) 的毒性. 这种计算方法有助于理解MCNM对人类和环境健康的安全性.
科学领域:
- 纳米材料的安全性
- 计算毒理学计算毒理学
- 结构-活动关系建模模型.
背景情况:
- 人类和环境对工程纳米材料 (ENM) 的暴露越来越多,需要进行强有力的安全评估.
- 传统的ENM体内和体外毒性测试是具有挑战性和耗时的.
- 现有的in silico方法,如SAR模型,对于单组件纳米材料来说已经得到很好的发展,但缺乏对多组件纳米材料 (MCNMs) 的关注.
研究的目的:
- 开发和提出一种新的结构-活性关系 (SAR) 方法来评估金属和金属氧化物MCNMs的毒性.
- 为弥补MCNM的计算毒性评估中的差距.
- 提供对MCNM毒性的机制性见解.
主要方法:
- 开发了一种SAR框架,使用了包括340个不同的MCNM的796个毒性测量的综合数据集.
- 包括人类细胞,哺乳动物细胞和细菌的毒性数据.
- 计算了表面载荷MCNM的特定描述符,并分析了模型衍生的机械见解.
主要成果:
- 开发的SAR模型准确地预测了MCNM在异质数据集和各种细胞类型中的毒性类别.
- 该方法成功地处理了MCNM数据固有的复杂性和多样性.
- 确定了与金属氧化物MCNMs相关的关键毒性途径和机制.
结论:
- 新的SAR方法为MCNM毒性评估提供了一种可靠的in silico方法.
- 该框架增强了对MCNM安全性的理解,特别是对金属和金属氧化物变体的理解.
- 这项工作有助于对MCNM对人类和环境健康的风险进行更全面的评估.
相关概念视频
01:26Toxic Reactions: Overview
997
When toxic substances penetrate the human body, they disseminate to various tissues, undergoing metabolic changes. This process yields reactive metabolites that may covalently bind with specific target molecules, resulting in toxicity.
Toxicity falls into two primary categories: local and systemic.
Local toxicity appears at the exposure site, such as protein denaturation caused by caustic substances.
In contrast, systemic toxicity requires the toxic agent's absorption and distribution,...
Toxicity falls into two primary categories: local and systemic.
Local toxicity appears at the exposure site, such as protein denaturation caused by caustic substances.
In contrast, systemic toxicity requires the toxic agent's absorption and distribution,...
997
01:23Properties of Organometallic Compounds
1.0K
Organometallic compounds are compounds that contain a carbon–metal bond. Carbon belongs to an organyl group like alkyl, aryl, allyl, or benzyl groups. The metal can be from Group I or Group II of the periodic table, a transition metal, or a semimetal.
1.0K