title: Potential toxicity of graphene to cell functions via disrupting protein-protein interactions.
abstract: While carbon-based nanomaterials such as graphene and carbon nanotubes (CNTs) have become popular in state-of-the-art nanotechnology, their biological safety and underlying molecular mechanism is still largely unknown. Experimental studies have been focused at the cellular level and revealed good correlations between cell's death and the application of CNTs or graphene. Using large-scale all-atom molecular dynamics simulations, we theoretically investigate the potential toxicity of graphene to a biological cell at molecular level. Simulation results show that the hydrophobic protein-protein interaction (or recognition) that is essential to biological functions can be interrupted by a graphene nanosheet. Due to the hydrophobic nature of graphene, it is energetically favorable for a graphene nanosheet to enter the hydrophobic interface of two contacting proteins, such as a dimer. The forced separation of two functional proteins can disrupt the cell's metabolism and even lead to the cell's mortality.
authors.affiliation: Computational Biological Center, IBM Thomas J. Watson Research , Yorktown Heights, New York 10598, United States.
authors.forename: Binquan
authors.initials: B
authors.lastname: Luan
authors.forename: Tien
authors.initials: T
authors.lastname: Huynh
authors.forename: Lin
authors.initials: L
authors.lastname: Zhao
authors.forename: Ruhong
authors.initials: R
authors.lastname: Zhou
mesh_terms: D005634:Fructose-Bisphosphate Aldolase / Q000378:metabolism; D006108:Graphite / Q000737:chemistry / Q000633:toxicity*; D019427:HIV Integrase / Q000737:chemistry / Q000378:metabolism; D015497:HIV-1 / Q000201:enzymology; D057927:Hydrophobic and Hydrophilic Interactions; D008555:Melitten / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D011485:Protein Binding / Q000187:drug effects; D055503:Protein Multimerization / Q000187:drug effects; D020836:Protein Structure, Quaternary; D017434:Protein Structure, Tertiary; D011506:Proteins / Q000737:chemistry / Q000378:metabolism*; D012267:Ribosemonophosphates / Q000378:metabolism; D012449:Safety; D016963:Thermus thermophilus / Q000201:enzymology
chemical_list: D011506:Proteins; D012267:Ribosemonophosphates; D008555:Melitten; C058245:2-deoxyribose 5-phosphate; D006108:Graphite; D019427:HIV Integrase; D005634:Fructose-Bisphosphate Aldolase
keywords: graphene nanosheet; nanotoxicity; protein−protein interaction