Computational Insight into the Interaction of Cytochrome C with Wet and PVP-Coated Ag Surfaces

J Phys Chem B. 2017 Oct 19;121(41):9532-9540. doi: 10.1021/acs.jpcb.7b07492. Epub 2017 Oct 6.

Abstract

In this work, the adsorption of cytochrome C (CytC) on wet {100}, {111}, {110}, and {120} silver surfaces has been investigated by computational simulations. The effect of polyvinylpyrrolidone (PVP) coating has also been studied. The main results obtained can be summarized as follow: (a) CytC strongly interacts with wet bare high index facets, while the adsorption over the {100} surface is disfavored due to the strong water structuring at the surface; (b) a nonselective protein adsorption mechanism is highlighted; (c) the native structure of CytC is well preserved during adsorption; (d) the heme group of CytC is never found to interact directly with the surface; (e) the interactions with the PVP-capped {100} surface is weak and specific. These results can be exploited to better control biological responses at engineered nanosurface, allowing the development of improved diagnostic tools.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Adsorption
  • Animals
  • Cattle
  • Coated Materials, Biocompatible / chemistry
  • Cytochromes c / chemistry*
  • Heme / chemistry
  • Molecular Dynamics Simulation
  • Nanostructures / chemistry*
  • Povidone / chemistry*
  • Silver / chemistry*
  • Surface Properties
  • Water / chemistry
  • Wettability

Substances

  • Coated Materials, Biocompatible
  • Water
  • Silver
  • Heme
  • Cytochromes c
  • Povidone