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

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:...

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Main Authors: Kathleen Joyce D. Carillo, Danni Wu, Su-Ching Lin, Shen-Long Tsai, Jiun-Jie Shie, Der-Lii M. Tzou
Format: Article
Language:English
Published: Elsevier 2019-12-01
Series:Data in Brief
Online Access:http://www.sciencedirect.com/science/article/pii/S2352340919309758
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spelling doaj-4d6700fe1dd34c5284422d40d55658842020-11-25T01:38:53ZengElsevierData in Brief2352-34092019-12-01271H/13C chemical shifts and cation binding dataset of the corticosteroid Prednisolone titrated with metal cationsKathleen Joyce D. Carillo0Danni Wu1Su-Ching Lin2Shen-Long Tsai3Jiun-Jie Shie4Der-Lii M. Tzou5Taiwan International Graduate Program - SCST, Academia Sinica, Nankang, Taipei 11529, Taiwan, ROC; Department of Applied Chemistry, National Chiao-Tung University, Hsinchu 30013, Taiwan, ROC; Institute of Chemistry, Academia Sinica, Nankang, Taipei 11529, Taiwan, ROCInstitute of Chemistry, Academia Sinica, Nankang, Taipei 11529, Taiwan, ROCInstitute of Chemistry, Academia Sinica, Nankang, Taipei 11529, Taiwan, ROCChemical Engineering Department of NTUST, Taipei 10607, Taiwan, ROCInstitute of Chemistry, Academia Sinica, Nankang, Taipei 11529, Taiwan, ROCInstitute of Chemistry, Academia Sinica, Nankang, Taipei 11529, Taiwan, ROC; Department of Applied Chemistry, National Chia-Yi University, Chia-Yi 60004, Taiwan, ROC; Corresponding author. Institute of Chemistry, Academia Sinica, Nankang, Taipei 11529, Taiwan, ROC.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]. Keywords: Prednisolone, Nuclear magnetic resonance, Cation binding, Binding affinityhttp://www.sciencedirect.com/science/article/pii/S2352340919309758
collection DOAJ
language English
format Article
sources DOAJ
author Kathleen Joyce D. Carillo
Danni Wu
Su-Ching Lin
Shen-Long Tsai
Jiun-Jie Shie
Der-Lii M. Tzou
spellingShingle Kathleen Joyce D. Carillo
Danni Wu
Su-Ching Lin
Shen-Long Tsai
Jiun-Jie Shie
Der-Lii M. Tzou
1H/13C chemical shifts and cation binding dataset of the corticosteroid Prednisolone titrated with metal cations
Data in Brief
author_facet Kathleen Joyce D. Carillo
Danni Wu
Su-Ching Lin
Shen-Long Tsai
Jiun-Jie Shie
Der-Lii M. Tzou
author_sort Kathleen Joyce D. Carillo
title 1H/13C chemical shifts and cation binding dataset of the corticosteroid Prednisolone titrated with metal cations
title_short 1H/13C chemical shifts and cation binding dataset of the corticosteroid Prednisolone titrated with metal cations
title_full 1H/13C chemical shifts and cation binding dataset of the corticosteroid Prednisolone titrated with metal cations
title_fullStr 1H/13C chemical shifts and cation binding dataset of the corticosteroid Prednisolone titrated with metal cations
title_full_unstemmed 1H/13C chemical shifts and cation binding dataset of the corticosteroid Prednisolone titrated with metal cations
title_sort 1h/13c chemical shifts and cation binding dataset of the corticosteroid prednisolone titrated with metal cations
publisher Elsevier
series Data in Brief
issn 2352-3409
publishDate 2019-12-01
description 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]. Keywords: Prednisolone, Nuclear magnetic resonance, Cation binding, Binding affinity
url http://www.sciencedirect.com/science/article/pii/S2352340919309758
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