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Titanium dioxide nanoparticle-protein interaction explained by docking approach

Shivendu Ranjan1, Nandita Dasgupta1, Chinnappan Sudandiradoss2

  • 1Industrial Biotechnology Division.

International Journal of Nanomedicine
|March 30, 2018
PubMed

Insights

This study used in silico analysis to investigate titanium dioxide nanoparticles

Area of Science:

  • Nanotoxicology and computational chemistry.

Background:

  • Titanium dioxide (TiO2) toxicity is established through in vitro and in vivo methods.
  • Further nano-toxicological research is needed, particularly using in silico approaches.

Purpose of the Study:

  • To evaluate the in silico interaction of titanium dioxide (TiO2) nanoparticles with cellular proteins.
  • To identify binding sites and analyze interactions using computational docking.

Main Methods:

  • Utilized Autodock 4.0.5 for molecular docking simulations.
  • Employed CastP online server to determine protein active sites (pockets).
  • Analyzed docked structures for efficient binding with specific amino acids.

Main Results:

  • This is the first study to report in silico docking of unmodified titanium dioxide nanoparticles.
  • Higher negative binding energy indicated strong binding affinity between TiO2 and proteins.
  • TiO2 nanoparticles frequently interacted with proline, lysine, and leucine residues.

Conclusions:

  • In silico analysis reveals significant interactions between titanium dioxide nanoparticles and various cellular proteins.
  • The findings provide a foundation for understanding TiO2 nano-toxicity mechanisms at a molecular level.
Keywords:
CASTpdockinginteractiontitanium dioxide nanoparticle

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