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首页> 外文期刊>Journal of Biomolecular Structure and Dynamics >Are zinc oxide nanoparticles safe? A structural study on human serum albumin using in vitro and in silico methods
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Are zinc oxide nanoparticles safe? A structural study on human serum albumin using in vitro and in silico methods

机译：氧化锌纳米颗粒是否安全？ 用体外和硅方法对人血清白蛋白的结构研究

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摘要

With due attention to adsorption of proteins on the nanoparticles surface and the formation of nanoparticle-protein corona, investigation of nanoparticles toxicity on the structure of proteins is important. Therefore, this work was done to evaluate toxicity of Zinc oxide nanoparticles (ZnO NPs) on the structure of human serum albumin (HSA) through in vitro and in silico studies. First, ZnO NPs were synthesized using hydrothermal method and their size and morphology were determined by SEM and TEM methods and then to study its toxicity on the HSA structure were used UV-Vis and fluorescence spectroscopy. Also, in order to investigate interaction mechanism of ZnO NP with HSA at the atomistic level was used molecular dynamics (MD) simulation. The obtained images from SEM and TEM showed that ZnO NPs were nanosheet with size of less than 40 nm. The results of spectroscopic studies showed ZnO NPs lead to significant conformational changes in the protein's absorption and emission spectra. Moreover, MD results indicated the minor structure changes in HSA due to interaction with ZnO NP during the 100 ns simulation, and the formation of nanoparticle-protein corona complex is mainly because of electrostatic interactions between charge groups of HSA and ZnO NP. Communicated by Ramaswamy H. Sarma
机译：随着人们对蛋白质在纳米颗粒表面的吸附和纳米颗粒蛋白质电晕的形成给予足够的关注，研究纳米颗粒对蛋白质结构的毒性具有重要意义。因此，本研究通过体外和电子研究评估氧化锌纳米颗粒（ZnO NP）对人血清白蛋白（HSA）结构的毒性。首先，采用水热法合成了ZnO纳米颗粒，并用SEM和TEM方法测定了其大小和形貌，然后用紫外可见光谱和荧光光谱研究了其对HSA结构的毒性。此外，为了在原子水平上研究ZnO NP与HSA的相互作用机理，还采用了分子动力学（MD）模拟。从SEM和TEM获得的图像显示，ZnO纳米颗粒是尺寸小于40nm的纳米片。光谱研究结果表明，ZnO NP导致蛋白质吸收光谱和发射光谱的构象发生显著变化。此外，MD结果表明，在100ns的模拟过程中，由于与ZnO NP的相互作用，HSA的结构发生了微小的变化，纳米颗粒蛋白质电晕复合物的形成主要是由于HSA和ZnO NP的电荷基团之间的静电相互作用。由Ramaswamy H.Sarma传达

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