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

ABSTRACT: 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 i

SUBMITTER: Carillo KJD 

PROVIDER: S-EPMC6820118 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature