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    Investigating Structural Property Relationships to Enable Repurposing of Pharmaceuticals as Zinc Ionophores


    Kavanagh, Oisín, Elmes, Robert, O’Sullivan, Finbarr, Farragher, John, Robinson, Shane and Walker, Gavin (2021) Investigating Structural Property Relationships to Enable Repurposing of Pharmaceuticals as Zinc Ionophores. Pharmaceutics, 13 (12). p. 2032. ISSN 1999-4923

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    Abstract

    The importance of zinc in biology has gained greater recognition in recent years due to its essential contributions to the function of many endogenous enzymes. Disruption of zinc homeostasis may be useful in treating pathological conditions, such as Alzheimer’s, and for antiviral purposes. Despite the growth of knowledge and increased interest in zinc, little is known about the structureand function of zinc ionophores. In this study we analyse the Cambridge Structural Database and solution complexation studies found in the literature to identify key functional groups which may confer zinc ionophorism. Pharmaceuticals, nutraceuticals and amino acids with these functionalities were selected to enable us to explore the translatability of ionophoric activity from in vitro assays to cellular systems. We find that although certain species may complex to zinc in the solid and solution states, and may carry ions across simple membrane systems, this does not necessarily translate into ionophoric activity. We propose that the CSD can help refine key functionalities but that ionophoric activity must be confirmed in cellular systems
    Item Type: Article
    Additional Information: Cite as: Kavanagh, O., Elmes, R., O'Sullivan, F., Farragher, J., Robinson, S. & Walker, G. 2021, "Investigating Structural Property Relationships to Enable Repurposing of Pharmaceuticals as Zinc Ionophores", Pharmaceutics, vol. 13, no. 12, pp. 2032.
    Keywords: zinc; ionophore; drug repurposing; CSD analysis; ionophorism
    Academic Unit: Faculty of Science and Engineering > Chemistry
    Faculty of Science and Engineering > Research Institutes > Human Health Institute
    Item ID: 17386
    Identification Number: 10.3390/pharmaceutics13122032
    Depositing User: Robert Elmes
    Date Deposited: 06 Jul 2023 14:11
    Journal or Publication Title: Pharmaceutics
    Publisher: MDPI
    Refereed: Yes
    Related URLs:
    URI: https://mural.maynoothuniversity.ie/id/eprint/17386
    Use Licence: This item is available under a Creative Commons Attribution Non Commercial Share Alike Licence (CC BY-NC-SA). Details of this licence are available here

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