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Studies of supramolecular structures in molecular crystals and their relevance to paediatric drug formulations

Corpinot, Merina K; (2019) Studies of supramolecular structures in molecular crystals and their relevance to paediatric drug formulations. Doctoral thesis (Ph.D), UCL (University College London). Green open access

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The presented doctoral research is inscribed in the field of crystal engineering, more precisely, is about the design of functional organic materials using empirical and theoretical methods. It is an attempted response to the question: how can additional crystal-engineering guidelines regarding supramolecular structures in molecular crystals be derived in research, and what is the relevance of supramolecular interactions to synthesise novel organic materials for paediatric drug formulations? The literature reports the importance of supramolecular interactions, in particular supramolecular synthons, to design functional organic materials using the synthon-based approach. However, the introduction of this thesis, presents an overview of the major guidelines applied at crystal design, and underlines the difficulty encountered in rationally making organic crystals despite our tremendous knowledge. Subsequently, the need for extensive research to derive additional guidelines is required. This thesis begins with the study of supramolecular interactions in organic crystals with five systematic studies dealing with structural equivalences. The results lead to a dataset composed of 73 crystal structures allowing the extraction of additional guidelines/trends that help building our knowledge in crystal design. Secondly, the synthon-based approach and the well-established guidelines are used to design, synthesise and characterise 25 new multicomponent solids, of which 14 potentially mask the bitter taste of four pharmaceutically-relevant molecules. The 1:1 caffeine:benzoic acid cocrystal has been further involved in taste studies to show the potential of organic crystals in taste-masking. The aim of this doctoral research is to present several case studies engaging experimental and theoretical readily-available tools to rationalise experimental observations and guide the experimental research.

Type: Thesis (Doctoral)
Qualification: Ph.D
Title: Studies of supramolecular structures in molecular crystals and their relevance to paediatric drug formulations
Event: UCL
Open access status: An open access version is available from UCL Discovery
Language: English
Additional information: Copyright © The Author 2019. Original content in this thesis is licensed under the terms of the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) Licence (https://creativecommons.org/licenses/by-nc-nd/4.0/). Any third-party copyright material present remains the property of its respective owner(s) and is licensed under its existing terms. Access may initially be restricted at the author’s request.
Keywords: Molecular crystal, Synthon, Cocrystal, Polymorphism, Crystal Engineering, Crystal design, Pharmaceuticals, Paediatric drug, Guidelines, Supramolecular interactions, Taste, Organic materials
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
URI: https://discovery.ucl.ac.uk/id/eprint/10066795
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