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Competitive coordination between lead and oligoelements with respect to some therapeutic heavy‐metal chelators
Author(s) -
Gourlaouen C.,
Parisel O.
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21680
Subject(s) - chemistry , chelation , dimercaprol , penicillamine , ethylene diamine , metal , selectivity , diamine , inorganic chemistry , nuclear chemistry , polymer chemistry , organic chemistry , catalysis
The competitive complexation of Ca 2+ , Fe 2+ , Cu 2+ , Zn 2+ , and Pb 2+ toward ethylene diamine tetraacetate (EDTA), dimercaprol and D ‐penicillamine, three liganding agents commonly used in chelation therapy against heavy metal, especially lead, poisonings is examined by means of B3LYP calculations, natural population analyses, and the topological analysis of the electron localization function. It is shown that Pb 2+ can displace any of Ca 2+ , Fe 2+ , Cu 2+ , or Zn 2+ chelated by any of dimercaprol or D ‐penicillamine, but can only displace Ca 2+ if EDTA is concerned. The first two chelators thus appear as better entities than EDTA to be used in chelation therapy, where in vivo selective complexation is essential. Moreover, the comparison of the bonding characteristics of Pb 2+ with those of the other cations allows deriving three features to be taken into account in designing new chelators expecting to have an increased selectivity toward this cation. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008