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研究结构-性质关系以实现药物作为锌离子载体的重新利用。

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

作者信息

Kavanagh Oisín, Elmes Robert, O'Sullivan Finbarr, Farragher John, Robinson Shane, Walker Gavin

机构信息

SSPC, The SFI Research Centre for Pharmaceuticals, V94 T9PX Limerick, Ireland.

School of Pharmacy, Newcastle University, Newcastle upon Tyne NE1 7RU, UK.

出版信息

Pharmaceutics. 2021 Nov 29;13(12):2032. doi: 10.3390/pharmaceutics13122032.

DOI:10.3390/pharmaceutics13122032
PMID:34959313
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8704213/
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.

摘要

近年来，由于锌对许多内源性酶的功能起着至关重要的作用，其在生物学中的重要性得到了更广泛的认可。破坏锌稳态可能有助于治疗诸如阿尔茨海默病等病理状况，以及用于抗病毒目的。尽管对锌的认识不断增长且人们对其兴趣增加，但关于锌离子载体的结构和功能却知之甚少。在本研究中，我们分析了剑桥结构数据库以及文献中报道的溶液络合研究，以确定可能赋予锌离子载体功能的关键官能团。选择具有这些功能的药物、营养保健品和氨基酸，以便我们探究离子载体活性从体外试验到细胞系统的可转化性。我们发现，尽管某些物种在固态和溶液状态下可能与锌络合，并且可能携带离子穿过简单的膜系统，但这不一定能转化为离子载体活性。我们提出，剑桥结构数据库有助于完善关键功能，但离子载体活性必须在细胞系统中得到证实。

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