Propensity of a single-walled carbon nanotube-peptide to mimic a KK10 peptide in an HLA-TCR complex.
Mei FengDavid R BellRuhong ZhouPublished in: The Journal of chemical physics (2018)
The application of nanotechnology to improve disease diagnosis, treatment, monitoring, and prevention is the goal of nanomedicine. We report here a theoretical study of a functionalized single-walled carbon nanotube (CNT) mimic binding to a human leukocyte antigen-T cell receptor (HLA-TCR) immune complex as a first attempt of a potential nanomedicine for human immunodeficiency virus (HIV) vaccine development. The carbon nanotube was coated with three arginine residues to imitate the HIV type 1 immunodominant viral peptide KK10 (gag 263-272: KRWIILGLNK), named CNT-peptide hereafter. Through molecular dynamics simulations, we explore the CNT-peptide and KK10 binding to an important HLA-TCR complex. Our results suggest that the CNT-peptide and KK10 bind comparably to the HLA-TCR complex, but the CNT-peptide forms stronger interactions with the TCR. Desorption simulations highlight the innate flexibility of KK10 over the CNT-peptide, resulting in a slightly higher desorption energy required for KK10 over the CNT-peptide. Our findings indicate that the designed CNT-peptide mimic has favorable propensity to activate TCR pathways and should be further explored to understand therapeutic potential.
Keyphrases
- human immunodeficiency virus
- carbon nanotubes
- regulatory t cells
- antiretroviral therapy
- molecular dynamics simulations
- hiv infected
- hepatitis c virus
- nitric oxide
- mass spectrometry
- endothelial cells
- hiv testing
- quantum dots
- replacement therapy
- binding protein
- simultaneous determination
- amino acid
- induced pluripotent stem cells