ISIS Neutron and Muon Source Data Journal

This is a page describing data taken during an experiment at the ISIS Neutron and Muon Source. Information about the ISIS Neutron and Muon Source can be found at https://www.isis.stfc.ac.uk.


Characterisation of biocompatible hydroxy double salts

Abstract: In our quest to generate novel drug delivery systems, we have synthesised two novel, non-toxic inorganic systems in form of hydroxy couble salts (HDSs) from biocompatiple divalent metals. The new HDSs showed remarkable drug release profile in conditions that mimic passage through the human gastrointestinal tract. Whilst the metal positions could be determined in both the tetrahedral and octahedral positions, the position of the chloride counterion and more importantly the H atom positions are not clear. We thus propose to refine the crystal structures of the new HDSs from neutron diffraction data collected on POLARIS, which will allow the precise location of H atoms and resolving the counterion position. This will enable us to run molecular dynamics simulations for the prediction and improvement of drug release from HDSs under simulated physiological conditions.

Principal Investigator: Dr Katharina Edkins
Experimenter: Dr Abdessamad Kaassis
Local Contact: Dr Ronald Smith
Experimenter: Miss Zara Nicole Shiels

DOI: 10.5286/ISIS.E.RB1820528

ISIS Experiment Number: RB1820528

Part DOI Instrument Public release date Download Link
10.5286/ISIS.E.99689340 POLARIS 22 November 2021 Download

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
Select the data format above to find out more about it.

Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Dr Katharina Edkins et al; (2018): Characterisation of biocompatible hydroxy double salts, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1820528

Data is released under the CC-BY-4.0 license.



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