Adsorption of Staphylococcus aureus biofilm associated compounds on silica probed with molecular dynamics simulations

Staphylococcus aureus (S. aureus) is a potentially pathogenic bacterium that commonly colonizes surfaces through the formation of biofilms. Silica glass is a common material in the built environment, especially in laboratory and medical spaces. The chemical and physical mechanisms by which S. aureus initially adheres to surfaces are unclear. In this study, the adsorption of several S. aureus biofilm associated compounds on silica is probed using molecular dynamics simulations. Model compounds containing a phosphorylated backbone, N-acetylglucosamine (GlcNAc), or D-alanine (D-Ala) were simulated across a range of pH. GlcNAc adsorption is unfavorable and insensitive to pH. D-Ala adsorption is unfavorable across the range of tested pH. Phosphorylated backbone adsorption is unfavorable at low pH but favorable at high pH. Adsorbate titration and solution salt concentration were probed to establish effects of molecular charge and charge screening. Hydrogen bonding between compounds and the silica surface is a key factor for stronger adsorption. The findings of this study are important for the rational design of improved silica surfaces through chemical functionalization or through the application of optimal chemical disinfectants that discourage the initial stages of biofilm growth.