Competitive coordination between lead and oligoelements with respect to some therapeutic heavy-metal chelators

Authors

  • C. Gourlaouen,

    Corresponding author
    1. UPMC Univ Paris 06, UMR 7616, Laboratoire de Chimie Théorique, Case Courrier 137, 4 Place Jussieu, F-75005 Paris, France
    2. CNRS, UMR 7616, Laboratoire de Chimie Théorique, Case Courrier 137, 4 Place Jussieu, F-75005 Paris, France
    Current affiliation:
    1. Institute of Chemical Research of Catalonia (ICIQ), Av. Països Catalans 16, E. 43007 Tarragona, Spain
    • UPMC Univ Paris 06, UMR 7616, Laboratoire de Chimie Théorique, Case Courrier 137, 4 Place Jussieu, F-75005 Paris, France
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  • O. Parisel

    Corresponding author
    1. UPMC Univ Paris 06, UMR 7616, Laboratoire de Chimie Théorique, Case Courrier 137, 4 Place Jussieu, F-75005 Paris, France
    2. CNRS, UMR 7616, Laboratoire de Chimie Théorique, Case Courrier 137, 4 Place Jussieu, F-75005 Paris, France
    • UPMC Univ Paris 06, UMR 7616, Laboratoire de Chimie Théorique, Case Courrier 137, 4 Place Jussieu, F-75005 Paris, France
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Abstract

The competitive complexation of Ca2+, Fe2+, Cu2+, Zn2+, and Pb2+ 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 Pb2+ can displace any of Ca2+, Fe2+, Cu2+, or Zn2+ chelated by any of dimercaprol or D-penicillamine, but can only displace Ca2+ 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 Pb2+ 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

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