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Computational study of metal complexes formed with EDTA, melatonin, and its main metabolites: implications in lead intoxication and clues to a plausible alternative treatment

  • Erik Díaz-Cervantes
  • Marco A. García-Revilla
  • Karla Soto-Arredondo
  • Tayde Villaseñor-Granados
  • Minerva Martínez-Alfaro
  • Juvencio RoblesEmail author
Original Paper

Abstract

Melatonin has been proposed as an alternative treatment to the usage of EDTA for lead intoxication. In this computational paper, since previous work has not systematically studied the complexes that may be formed in the existing and proposed treatments, we study 45 possible complexes that we suggest may be formed between Pb and some essential metals with melatonin, melatonin metabolites, and EDTA, analyzing the stability and viability of these through the Gibbs free energy of complexation (ΔΔG), molecular orbitals, and energy decomposition analysis at the DFT level of theory PBE/TZ2P. Our findings show that most complexes present exergonic energies of reaction, and thus spontaneous complex formation. In addition, we show that the AMK and 3OHM melatonin metabolites possess electronic and thermodynamic properties adequate to act as lead trapping molecules due to the lower Pauli repulsion energies involved in the complexes they form and their large negative values of ΔΔG. Therefore, it is shown that both melatonin and some of its metabolites may be employed in a viable treatment for lead intoxication through formation of stable Pb-complexes.

Graphical abstract

Metal complexes formed with EDTA, melatonin, and its main metabolites

Keywords

Melatonin DFT AMK AFMK 3OHM Pb-complexes 

Notes

Acknowledgments

E. Díaz-Cervantes and Karla Soto-Arredondo acknowledge support from a postdoctoral scholarship from Universidad de Guanajuato (Fortalecimiento de la excelencia académica 2015). We are all grateful to the Laboratorio Nacional de Caracterización de Propiedades Fisicoquímicas y Estructura Molecular (UG-UAA-CONACYT, Project: 123732) for the computing time provided. JR gratefully acknowledges financial support from the “Convocatoria Institucional de Apoyo a la Investigación Científica 2016-2017” from the UG, project No. 736/2016. We are thankful to Prof. Alberto Flores for helpful discussions.

Authors’ contribution

E. Díaz-Cervantes

Performed DFT calculations and writing.

M. A. García-Revilla

Performed DFT calculations.

K. Soto-Arredondo

Discussion and ideas from experimental toxicology lab.

T. Villaseñor-Granados

Performed DFT calculations.

M. Martínez-Alfaro

Discussion and ideas from experimental toxicology lab.

J. Robles

General discussion, integration and writing the manuscript.

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Departamento de Alimentos, Centro Interdisciplinario del Noreste (CINUG)Universidad de GuanajuatoGuanajuatoMexico
  2. 2.Departamento de FarmaciaUniversidad de GuanajuatoGuanajuatoMexico
  3. 3.Departamento de QuímicaUniversidad de GuanajuatoGuanajuatoMexico

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