Research Spotlight: Mixed-monolayer functionalized gold nanoparticles for cancer treatment

Gold nanoparticles are great drug carriers, but it’s time-consuming and expensive to search for the optimal design with an experimental approach. In this paper, entitled ‘Mixed-monolayer functionalized gold nanoparticles for cancer treatment: Atomistic molecular dynamics simulations study‘ our team from the University of Novi Sad show how the size, hydrophobicity and concentration of the drug effects the structure of the nanoparticles in an aqueous environment, using AMBER19 to simulate the atomistic molecular dynamics.  They tested two groups of nanosystems against a zwitterionic background ligant, each carrying either the cancer drug Quinolinol or Pnobinostat. They found that for both drugs the higher the initial concentration of the drug correlates to a higher amount of the drug on the surface. However the hydrophobicity of Quinolinol drove conformation changes, which led to a decrease of the coating thickness and the overall nanoparticle size. Panobinostat, on the other hand, ended up with a significantly higher percentage of accessible drug than the hydrophobic system.

Simulation snapshots of equilibrated structures for systems with API-P:BL ratios 3:1, 2:1, 1:1, 1:2, 1:3 and RDF plots. RDF plots from left to right: Overall RDF, RDF of Panobinostat, RDF of zwitterionic terminal end of the background ligand.