Towards a custom chelator for mercury: evaluation of coordination environments by molecular modeling |
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Authors: | Juxia Fu Ruth E Hoffmeyer M Jake Pushie Satya P Singh Ingrid J Pickering Graham N George |
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Institution: | (1) Department of Geological Sciences, University of Saskatchewan, 114 Science Place, Saskatoon, SK, S7N 5E2, Canada; |
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Abstract: | Abstract A chelator is a molecule which binds a metal or metalloid ion by two or more functional groups to form a stable ring complex
known as a chelate. Despite the widespread clinical use of so-called chelation therapy to remove mercury, none of the drugs
currently in use have been shown to chelate mercury. Mercury can adopt three common coordination environments: linear diagonal,
trigonal planar, and tetrahedral. We have previously discussed some of the structural criteria for optimal binding of mercury
in linear-diagonal coordination with thiolate donors (George et al. in Chem. Res. Toxicol. 17:999–1006, 2004). Here we employed density functional theory and X-ray absorption spectroscopy to evaluate the ideal chain length for simple
alkane dithiolate chelators of Hg2+. We have also extended our previous calculations of the optimum coordination geometries to the three-coordinate Hg(SR)3]− case. Finally, we propose a new chelator “tripod” molecule, benzene-1,3,5-triamidopropanethiolate, or “Trithiopod,” which
is expected to bind Hg2+ in three-coordinate geometry with very high affinity. |
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