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Investigating structural property relationships to enable repurposing of pharmaceuticals as zinc ionophores

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dc.contributor.author Kavanagh, Oisín N.
dc.contributor.author Elmes, Robert
dc.contributor.author O'Sullivan, Finbarr
dc.contributor.author Farragher, John
dc.contributor.author Robinson, Shane
dc.contributor.author Walker, Gavin M.
dc.date.accessioned 2021-12-07T18:14:07Z
dc.date.available 2021-12-07T18:14:07Z
dc.date.issued 2021
dc.identifier.uri http://hdl.handle.net/10344/10846
dc.description peer-reviewed en_US
dc.description.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 structure and 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. en_US
dc.language.iso eng en_US
dc.publisher MDPI en_US
dc.relation.ispartofseries Pharmaceutics;13, 2032
dc.subject zinc en_US
dc.subject ionophore en_US
dc.subject drug repurposing en_US
dc.title Investigating structural property relationships to enable repurposing of pharmaceuticals as zinc ionophores en_US
dc.type info:eu-repo/semantics/article en_US
dc.type.supercollection all_ul_research en_US
dc.type.supercollection ul_published_reviewed en_US
dc.contributor.sponsor SFI en_US
dc.contributor.sponsor Janssen Pharmaceutical Sciences en_US
dc.relation.projectid 12/RC/2275/2 en_US
dc.rights.accessrights info:eu-repo/semantics/openAccess en_US


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