Potential disruption of protein-protein interactions by graphene oxide.
Graphene oxide (GO) is a promising novel nanomaterial with a wide range of potential biomedical applications due to its many intriguing properties. However, very little research has been conducted to study its possible adverse effects on protein-protein interactions (and thus subsequent toxicity to human). Here, the potential cytotoxicity of GO is investigated at molecular level using large-scale, all-atom molecular dynamics simulations to explore the interaction mechanism between a protein dimer and a GO nanosheet oxidized at different levels. Our theoretical results reveal that GO nanosheet could intercalate between the two monomers of HIV-1 integrase dimer, disrupting the protein-protein interactions and eventually lead to dimer disassociation as graphene does [B. Luan et al., ACS Nano 9(1), 663 (2015)], albeit its insertion process is slower when compared with graphene due to the additional steric and attractive interactions. This study helps to better understand the toxicity of GO to cell functions which could shed light on how to improve its biocompatibility and biosafety for its wide potential biomedical applications.
Department of Physics, Institute of Quantitative Biology, Zhejiang University, Hangzhou 310027, China.
Mei
M
Feng
Computational Biological Center, IBM Thomas J. Watson Research Center, Yorktown Heights, New York 10598, USA.
Hongsuk
H
Kang
Institute of Quantitative Biology and Medicine, SRMP and RAD-X, and Collaborative Innovation Center of Radiation Medicine of Jiangsu Higher Education Institutions, Soochow University, Suzhou 215123, China.
Zaixing
Z
Yang
Computational Biological Center, IBM Thomas J. Watson Research Center, Yorktown Heights, New York 10598, USA.
Binquan
B
Luan
Department of Physics, Institute of Quantitative Biology, Zhejiang University, Hangzhou 310027, China.
Ruhong
R
Zhou
D000327:Adsorption; D006108:Graphite / Q000737:chemistry*; D019427:HIV Integrase / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D049329:Nanostructures / Q000737:chemistry*; D010084:Oxidation-Reduction; D010087:Oxides / Q000737:chemistry*; D055550:Protein Stability; D020836:Protein Structure, Quaternary
D010087:Oxides; D006108:Graphite; D019427:HIV Integrase; C514801:p31 integrase protein, Human immunodeficiency virus 1