Published in Small Methods, the study examines the electrochemical response of a pyrene-derived electrode in the presence of cortisol.
Molecular-dynamics simulations examined how the pyrene derivative and cortisol interact in ethanol. Analysis of interaction energies, close contacts and hydrogen bonds showed how cortisol’s hydroxyl groups associate with several functional groups of the derivative. The simulations support a qualitative molecular explanation for the stabilisation of the derivative and the decrease in its electrochemical reduction response observed experimentally.