1H/13C chemical shifts and cation binding dataset of the corticosteroid Prednisolone titrated with metal cations

We here reported the 1H/13C chemical shifts, binding affinity and binding free energy of 1,4-pregnadiene-11β,17α,21-triol-3,20-dione (Prednisolone; Prd) interacting with metal cations. Six different Prd/Ni or Co mixtures were examined at different molar ratios (1:0, 1:0.1, 1:0.2, 1:0.3, 1:0.4 and 1:0.5). In this analysis, the 1H and 13C chemical shifts were measured for the Prd/cation mixtures using a Bruker AV 500 MHz spectrometer (Bruker BioSpin GmbH, Rheinstetten, Germany), equipped with a 5 mm z-gradient Prodigy BBO 500 MHz probehead at 298 K, and simulation of the 1H spectra were determined from the Daisy software package (Bruker BioSpin GmbH). Binding affinity and free energy values were deduced from the 13C NMR peak intensities involved in the cation interaction, for more insight on the steroid/cation interactions please see Magnesium and Calcium Reveal Different Chelating Effects in a Steroid Compound: A Model Study of Prednisolone Using NMR Spectroscopy [1].