ISIS Neutron and Muon Source Data Journal

Molecular interactions of cimetidine and water in solution

Abstract: Active pharmaceutical ingredient (APIs) are frequently delivered to the patient in the solid-state as part of an approved dosage form (e.g., tablets, capsules, etc.). Drug compounds tend to crystallise into different crystal forms, some of which incorporate solvent (water). We are investigating the factors leading to water incorporation. Cimetidine (CIM) exists in four polymorphs and a monohydrate, and our preliminary data shows interaction between the guanidine NH group and water at high concentrations, which is potentially critical for the formation of the monohydrate. We thus propose to measure neutron total scattering on SANDALS for CIM in neat DMSO solution and in the presence of 5 equivalence of water to elucidate the molecular interaction in solution.

Principal Investigator: Dr Katharina Edkins
Experimenter: Dr Silvia Imberti
Experimenter: Miss Zara Nicole Shiels
Experimenter: Dr Abdessamad Kaassis

DOI: 10.5286/ISIS.E.RB1820476

ISIS Experiment Number: RB1820476

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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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): Molecular interactions of cimetidine and water in solution, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1820476

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