稀土氧化物的d波段中心确定生物转化诱导的细胞膜损伤
Tianxiang Wu1, Zhenyu Hou2, Xuehua Li1
1Key Laboratory of Industrial Ecology and Environmental Engineering, School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, Liaoning, P. R. China.
Environmental science & technology
|July 3, 2023
概括
稀土氧化物纳米颗粒通过脱化破坏细胞膜. 该d频段中心预测这种损坏膜的能力,有助于安全的稀土氧化物纳米粒子应用.
科学领域:
- 纳米材料科学 科学 纳米材料科学
- 生物物理学的生物物理.
- 计算化学的计算化学
背景情况:
- 稀土氧化物 (REO) 纳米颗粒可以由于生物膜上的生物转化而引起不良健康影响.
- 确切的REO生物转化和相关毒性背后的物理化学机制尚不清楚.
研究的目的:
- 为了阐明REO纳米颗粒生物转化在红细胞膜上的机制.
- 为了确定各种REO的膜损伤潜力的结构-活性关系.
- 为安全使用 REO 提供理论基础.
主要方法:
- 研究了氧化物 (Gd2O3) 和氧化 (CeO2) 纳米颗粒在红细胞膜上的生物转化.
- 使用密度函数理论 (DFT) 计算来确定影响脱酸化的电子性质.
- 在13个不同的 REO 中,相关的电子描述器与观察到的膜损伤.
主要成果:
- 脱,即从脂中去除酸盐,与REO诱导的膜损伤有很强的相关性.
- REO的d频段中心被确定为控制脱酸化的关键电子描述符.
- 建立了一个通用的结构-活性关系,以高准确度预测13个REO的膜损伤能力 (R2 = 0.82).
- 离子释放被排除为Gd2O3诱导的膜损伤的主要因素.
结论:
- REO在细胞膜上的生物转化涉及去化,由电子结构 (d带中心) 驱动.
- 该d频段中心作为一个可靠的描述器来预测REOs的膜损伤效应.
- 这些发现提供了对纳米-生物相互作用的微观理解,并为安全应用REO提供了基础.
相关概念视频
01:16Drug Biotransformation: Overview
2.5K
Pharmaceutical substances known as xenobiotics are predominantly lipophilic and nonionized. This enables them to permeate lipid bilayers, such as cell membranes, and interact with intracellular target receptors. Lipophilic drugs have an advantage in crossing biological barriers and reaching their intended sites of action. However, lipophilic drugs often have a restricted capacity for renal expulsion or elimination from the body. When these drugs enter the kidneys and undergo glomerular...
2.5K
01:26Toxic Reactions: Overview
1.0K
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,...
1.0K
01:19Factors Affecting Drug Biotransformation: Biological
180
Biological factors significantly impact drug metabolism, influencing drug clearance, efficacy, and potential toxicity.
Species differences: Variations in enzyme systems across species can cause disparities in drug metabolism. For instance, humans may metabolize certain drugs faster than rodents, altering therapeutic effects.
Strain differences: Genetic variations within a species can result in differing enzyme activity, impacting drug response and toxicity. For example, some mouse strains may...
Species differences: Variations in enzyme systems across species can cause disparities in drug metabolism. For instance, humans may metabolize certain drugs faster than rodents, altering therapeutic effects.
Strain differences: Genetic variations within a species can result in differing enzyme activity, impacting drug response and toxicity. For example, some mouse strains may...
180