title: Interactions between Al₁₂X (X = Al, C, N and P) nanoparticles and DNA nucleobases/base pairs: implications for nanotoxicity.
abstract: The interactions between neutral Al(12)X(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 Al(12)X 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 Al(12)X 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.
authors.affiliation: 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. pengjin@wipm.ac.cn
authors.forename: Peng
authors.initials: P
authors.lastname: Jin
authors.forename: Yongsheng
authors.initials: Y
authors.lastname: Chen
authors.forename: Shengbai B
authors.initials: SB
authors.lastname: Zhang
authors.forename: Zhongfang
authors.initials: Z
authors.lastname: Chen
mesh_terms: D000225:Adenine / Q000737:chemistry; D000535:Aluminum / Q000737:chemistry*; D002236:Carbohydrate Conformation; D002244:Carbon / Q000737:chemistry; D003596:Cytosine / Q000737:chemistry; D004247:DNA / Q000737:chemistry*; D004249:DNA Damage; D006147:Guanine / Q000737:chemistry; D008958:Models, Molecular; D053758:Nanoparticles / Q000737:chemistry* / Q000633:toxicity; D009584:Nitrogen / Q000737:chemistry; D010710:Phosphates / Q000737:chemistry; D055672:Static Electricity; D013941:Thymine / Q000737:chemistry
chemical_list: D010710:Phosphates; D006147:Guanine; D002244:Carbon; D003596:Cytosine; D004247:DNA; D000535:Aluminum; D000225:Adenine; D009584:Nitrogen; D013941:Thymine