Computational Study of the Cation-Modified GSH Peptide Interactions With Perovskite-Type BFO-(111) Membranes Under Aqueous Conditions

We elucidated a number of facets regarding glutathione (GSH)-bismuth ferrite (BiFeO(3), BFO) interactions and reactivity that have previously remained unexplored on a molecular level. In this approach, the cation-modified reduced GSH (or oxidised glutathione (GS·)) formed on the (111)-oriented BiFeO(3) membrane (namely BFO-(111)) can serve as an efficient quencher, and the luminescence mechanism is explained in aqueous conditions. Notably, we suggest the use of Fe(2+)↓ ion as an electron donor and K(+) ion as an electron acceptor to exert a “gluing” effect on the glutamic acid (Glu) and glycine (Gly) side chains, producing an exposed sulfhydryl (−SH) configuration. This method may enable the rational design of a convenient platform for biosensors.