PMID- 34787621
OWN - NLM
STAT- MEDLINE
DCOM- 20211129
LR  - 20211129
IS  - 2040-3372 (Electronic)
IS  - 2040-3364 (Linking)
VI  - 13
IP  - 45
DP  - 2021 Nov 25
TI  - Potential interference of graphene nanosheets in immune response via disrupting 
      the recognition of HLA-presented KK10 by TCR: a molecular dynamics simulation 
      study.
PG  - 19255-19263
LID - 10.1039/d1nr05267e [doi]
AB  - Graphene and its derivatives have emerged as a promising nanomaterial in 
      biomedical applications. However, their impact on biosafety continues to be a 
      concern in the field, particularly, their potential cytotoxicity to our immune 
      system. In this study, we used all-atom molecular dynamics simulations to 
      investigate the potential interference of graphene nanosheets in antigen 
      presentation and recognition in immune response. For the illustrated human 
      immunodeficiency virus (HIV) antigen peptide KK10, human leukocyte antigen (HLA), 
      and T cell receptor (TCR) ternary complex, we found that the graphene nanosheet 
      could disrupt the critical protein-protein interactions between TCR and 
      peptide-HLA and impair the antigen recognition by TCR, leaving the antigen 
      presentation unaffected. Moreover, the hydrophobic interaction and van der Waals 
      potential energy collectively drive the spontaneous separation of TCR from the 
      peptide-HLA complex by graphene nanosheets. Our findings demonstrated 
      theoretically how the graphene nanosheet could interfere with the immune response 
      and provided useful insights for reducing the risk of graphene-based 
      nanomaterials in biomedical applications.
FAU - Ye, Rui
AU  - Ye R
AD  - Institute of Quantitative Biology, Department of Physics, and College of Life 
      Sciences, Zhejiang University, Hangzhou 310027, China. rhzhou@zju.edu.cn.
FAU - Song, Wei
AU  - Song W
AD  - Institute of Quantitative Biology, Department of Physics, and College of Life 
      Sciences, Zhejiang University, Hangzhou 310027, China. rhzhou@zju.edu.cn.
FAU - Feng, Mei
AU  - Feng M
AD  - Institute of Quantitative Biology, Department of Physics, and College of Life 
      Sciences, Zhejiang University, Hangzhou 310027, China. rhzhou@zju.edu.cn.
AD  - Lanzhou Center for Theoretical Physics, Key Laboratory of Theoretical Physics of 
      Gansu Province, Lanzhou University, Lanzhou, Gansu 730000, China.
FAU - Zhou, Ruhong
AU  - Zhou R
AUID- ORCID: 0000-0001-8624-5591
AD  - Institute of Quantitative Biology, Department of Physics, and College of Life 
      Sciences, Zhejiang University, Hangzhou 310027, China. rhzhou@zju.edu.cn.
AD  - Department of Chemistry, Columbia University, New York, 10027, USA.
LA  - eng
PT  - Journal Article
DEP - 20211125
PL  - England
TA  - Nanoscale
JT  - Nanoscale
JID - 101525249
RN  - 0 (HLA Antigens)
RN  - 0 (Histocompatibility Antigens Class I)
RN  - 0 (Receptors, Antigen, T-Cell)
RN  - 7782-42-5 (Graphite)
SB  - IM
MH  - Antigen Presentation
MH  - *Graphite
MH  - HLA Antigens
MH  - Histocompatibility Antigens Class I
MH  - Humans
MH  - *Molecular Dynamics Simulation
MH  - Receptors, Antigen, T-Cell
EDAT- 2021/11/18 06:00
MHDA- 2021/11/30 06:00
CRDT- 2021/11/17 12:22
PHST- 2021/11/18 06:00 [pubmed]
PHST- 2021/11/30 06:00 [medline]
PHST- 2021/11/17 12:22 [entrez]
AID - 10.1039/d1nr05267e [doi]
PST - epublish
SO  - Nanoscale. 2021 Nov 25;13(45):19255-19263. doi: 10.1039/d1nr05267e.