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Are Zinc oxide nanoparticles safe? A structural study on human serum albumin using in vitro and in silico methods

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. In order to interpret experimental results and interactions 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 that the inserting of ZnO NP into simulation box lead to unfolding of HSA at the beginning of simulation and the most important factor in the unfolding of protein structure is the non-covalent electrostatic interactions between polar charge groups of HSA and ZnO NP, even when the nanoparticle is located far away - greater than 4 Å - from the protein.