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 26-nov-2024