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Article

Theoretical Three-Dimensional Zinc Complexes with Glutathione, Amino Acids and Flavonoids

1
Biotechnology of Macromolecules Research Group, Instituto de Productos Naturales y Agrobiología, IPNA, CSIC, 38206 San Cristóbal de la Laguna, Spain
2
CINQUIMA Institute and Department of Organic Chemistry, Facultad de Ciencias, University of Valladolid, 47011 Valladolid, Spain
3
Instituto de Catálisis y Petroleoquímica, CSIC, 28049 Madrid, Spain
4
Sistemas de Biotecnología y Recursos Naturales, 47625 Valladolid, Spain
*
Author to whom correspondence should be addressed.
Academic Editor: Soisungwan Satarug
Stresses 2021, 1(3), 123-141; https://doi.org/10.3390/stresses1030011
Received: 2 June 2021 / Revised: 21 July 2021 / Accepted: 22 July 2021 / Published: 28 July 2021
(This article belongs to the Special Issue Responses and Defense Mechanisms against Toxic Metals)
Zinc plays an important role in the regulation of many cellular functions; it is a signaling molecule involved in the transduction of several cascades in response to intra and extracellular stimuli. Labile zinc is a small fraction of total intracellular zinc, that is loosely bound to proteins and is easily interchangeable. At the cellular level, several molecules can bind labile zinc and promote its passage across lipophilic membranes. Such molecules are known as ionophores. Several of these compounds are known in the scientific literature, but most of them can be harmful to human health and are therefore not allowed for medical use. We here performed a theoretical three-dimensional study of known zinc ionophores, together with a computational energetic study and propose that some dietary flavonoids, glutathione and amino acids could form zinc complexes and facilitate the transport of zinc, with the possible biological implications and potential health benefits of these natural compounds. The study is based on obtaining a molecular conformational structure of the zinc complexes with the lowest possible energy content. The discovery of novel substances that act as zinc ionophores is an attractive research topic that offers exciting opportunities in medicinal chemistry. We propose that these novel complexes could be promising candidates for drug design to provide new solutions for conditions and diseases related to zinc deficiency or impairment derived from the dysregulation of this important metal. View Full-Text
Keywords: Zinc ionophore; polyphenols; glutathione; dietary supplement; natural products Zinc ionophore; polyphenols; glutathione; dietary supplement; natural products
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MDPI and ACS Style

Pérez de la Lastra, J.M.; Andrés-Juan, C.; Plou, F.J.; Pérez-Lebeña, E. Theoretical Three-Dimensional Zinc Complexes with Glutathione, Amino Acids and Flavonoids. Stresses 2021, 1, 123-141. https://doi.org/10.3390/stresses1030011

AMA Style

Pérez de la Lastra JM, Andrés-Juan C, Plou FJ, Pérez-Lebeña E. Theoretical Three-Dimensional Zinc Complexes with Glutathione, Amino Acids and Flavonoids. Stresses. 2021; 1(3):123-141. https://doi.org/10.3390/stresses1030011

Chicago/Turabian Style

Pérez de la Lastra, José Manuel, Celia Andrés-Juan, Francisco J. Plou, and Eduardo Pérez-Lebeña. 2021. "Theoretical Three-Dimensional Zinc Complexes with Glutathione, Amino Acids and Flavonoids" Stresses 1, no. 3: 123-141. https://doi.org/10.3390/stresses1030011

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