RT info:eu-repo/semantics/article
T1 Theoretical three-dimensional zinc complexes with glutathione, amino acids and flavonoids
A1 Pérez de la Lastra, José Manuel
A1 Andrés Juan, Celia
A1 Plou Gasca, Francisco José
A1 Pérez Lebeña, Eduardo
K1 Zinc
K1 Polyphenols
K1 Glutathione - Therapeutic use
K1 Natural products
K1 Aminoácidos
K1 Flavonoids
K1 Dietary supplements
K1 Natural products
AB 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.
PB MDPI
SN 2673-7140
YR 2021
FD 2021
LK https://uvadoc.uva.es/handle/10324/59530
UL https://uvadoc.uva.es/handle/10324/59530
LA eng
NO Stresses, 2021, Vol. 1, Nº.  3, págs 123-141
NO Producción Científica
DS UVaDOC
RD 17-may-2024