期刊
ACS NANO
卷 4, 期 12, 页码 7508-7514出版社
AMER CHEMICAL SOC
DOI: 10.1021/nn101762b
关键词
nanoparticle toxicity; protein-nanoparticle interaction; protein function poisoning; hydrophobic interaction; molecular dynamics
类别
资金
- NNSFC [10825520]
- NBRPC [2007CB936000, 2007CB814800]
- Shanghai Leading Academic Discipline Project [B111]
- Shanghai Supercomputer Center of China
- IBM Blue Gene Science Program
Nanoscale particles have become promising materials In many fields, such as cancer therapeutics, diagnosis, Imaging, drug delivery, catalysis, as well as biosensors. In order to stimulate and facilitate these applications, there is an urgent need for the understanding of the nanoparticle toxicity and other risks involved with these nanoparticles to human health. In this study, we use large-scale molecular dynamics simulations to study the interaction between several proteins (WW domains) and carbon nanotubes (one form of hydrophobic nanopartides). We have found that the carbon nanotube can plug into the hydrophobic core of proteins to form stable complexes. This plugging of nanotubes disrupts and blocks the active sites of WW domains from binding to the corresponding ligands, thus leading to the loss of the original function of the proteins. The key to this observation is the hydrophobic Interaction between the nanoparticle and the hydrophobic residues, particularly tryptophans, in the core of the domain. We believe that these findings might provide a novel route to the nanopartide toxicity on the molecular level for the hydrophobic nanopartides.
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