Interactions between Al12X (X = Al, C, N and P) nanoparticles and DNA nucleobases/base pairs: implications for nanotoxicity |
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| Authors: | Peng Jin Yongsheng Chen Shengbai B Zhang Zhongfang Chen |
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| Institution: | (1) Wuhan Center for Magnetic Resonance, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan, 430071, China;(2) Department of Chemistry, University of Puerto Rico, San Juan, PR 00931, USA;(3) School of Civil and Environmental Engineering, Georgia Institute of Technology, Atlanta, GA 30332, USA;(4) Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, Troy, NY 12180, USA |
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| Abstract: | The interactions between neutral Al12X(I
h
) (X = Al, C, N and P) nanoparticles and DNA nucleobases, namely adenine (A), thymine (T), guanine (G) and cytosine (C), as
well as the Watson−Crick base pairs (BPs) AT and GC, were investigated by means of density functional theory computations.
The Al12X clusters can tightly bind to DNA bases and BPs to form stable complexes with negative binding Gibbs free energies at room
temperature, and considerable charge transfers occur between the bases/BPs and the Al12X clusters. These strong interactions, which are also expected for larger Al nanoparticles, may have potentially adverse impacts
on the structure and stability of DNA and thus cause its dysfunction. |
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