基于分子模拟研究碳纳米颗粒物诱导产生ROS的机制

项目名称： 基于分子模拟研究碳纳米颗粒物诱导产生ROS的机制

项目编号： No.21477016

项目类型： 面上项目

立项/批准年度： 2015

项目学科： 化学工业

项目作者： 李雪花

作者单位： 大连理工大学

项目金额： 80万元

中文摘要： 碳纳米颗粒物诱导产生活性氧物种(ROS)，引起氧化应激被认为是碳纳米颗粒物的主要毒性机制。然而，碳纳米颗粒物诱导ROS的产生途径、反应机制以及关键的影响因素尚不清楚。因此，本项目基于分子模拟方法，研究碳纳米颗粒物经电子转移和能量转移过程诱导ROS的产生途径和机制。采用荧光探针标记法，定量测试典型碳纳米颗粒物经电子转移诱导产生的超氧阴离子自由基和羟基自由基、经能量转移诱导产生的单线态氧，对分子模拟结果进行验证。研究碳纳米颗粒物的表面官能团(种类和数量)和电子结构(金属性和半导体性)对ROS产生的影响规律，揭示碳纳米颗粒物的电子结构参数(电离能、电子亲和势、电负性等)与ROS的产生途径和水平之间的关系，阐明产生ROS的分子机制，建立碳纳米颗粒物诱导产生ROS的预测方法。

中文关键词： 碳纳米颗粒物；氧化应激；活性氧物种；构效关系；分子模拟

英文摘要： Oxidative stress induced by reactive oxygen species (ROS) has been regarded as the most acceptable mechanism of the toxicity of nanoparticles. However, the underlying pathways and mechanisms of ROS generation by carbon nanoparticles remain unclear. Based on the density functional theory (DFT), this project will investigate the pathways of carbon nanoparticle-induced ROS generation through electron transfer and energy transfer processes. Simultaneously, experiments will be conducted to validate the molecular simulation results. Fluorescent tagged probe methods will be used to quantitatively analyze the ROS generated by carbon nanoparticles in two ways: production of superoxide anion radical and hydroxide radical with existence of electron donor and production of singlet oxygen under irradiation. Moreover, we will investigate the influence of type and quantity of functional groups and different electric structure to ROS generation, and reveal the relationship between electric structure parameters (ionization potential, electron affinity,electronegativity, etc.) and the production of ROS. Thereby, a theoretical approach for predicting carbon nanoparticle-induced ROS generation will be established by elucidating the molecular mechanisms of ROS production.

英文关键词： Carbon nanoparticles;Oxidative stress;Reactive oxygen species;structure-activity relationship;molecular simulation