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Considerations on manganese (Mn) treatments for in vitro studies.

ABSTRACT: Manganese (Mn) is an environmental risk factor for neuronal dysfunction and neurodegeneration of the basal ganglia and other brain regions. Aberrant brain Mn levels have been linked to manganism, Parkinson's disease (PD), Huntington's disease (HD) and other neurological disorders. Research on the cellular basis of Mn neurotoxicity has relied upon in vitro or non-human model systems. However, an analysis of relevant Mn concentrations for in vitro studies is lacking - and few studies have examined intracellular Mn levels. Here we perform calculations to evaluate in vitro exposure paradigms in relation to relevant in vivo levels of Mn post-exposure.

SUBMITTER: Bowman AB

PROVIDER: S-EPMC4004588 | biostudies-literature | 2014 Mar

REPOSITORIES: biostudies-literature

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Considerations on manganese (Mn) treatments for in vitro studies.

Bowman Aaron B AB Aschner Michael M

Neurotoxicology 20140205

Manganese (Mn) is an environmental risk factor for neuronal dysfunction and neurodegeneration of the basal ganglia and other brain regions. Aberrant brain Mn levels have been linked to manganism, Parkinson's disease (PD), Huntington's disease (HD) and other neurological disorders. Research on the cellular basis of Mn neurotoxicity has relied upon in vitro or non-human model systems. However, an analysis of relevant Mn concentrations for in vitro studies is lacking - and few studies have examined ...[more]

PMID: 24509086

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Project description:Mn K-edge X-ray absorption spectroscopy (XAS) was used to gain insights into the geometric and electronic structures of [Mn(II)(Cl)2(Me2EBC)], [Mn(IV)(OH)2(Me2EBC)](2+), and [Mn(IV)(O)(OH)(Me2EBC)](+), which are all supported by the tetradentate, macrocyclic Me2EBC ligand (Me2EBC = 4,11-dimethyl-1,4,8,11-tetraazabicyclo[6.6.2]hexadecane). Analysis of extended X-ray absorption fine structure (EXAFS) data for [Mn(IV)(O)(OH)(Me2EBC)](+) revealed Mn-O scatterers at 1.71 and 1.84 Å and Mn-N scatterers at 2.11 Å, providing the first unambiguous support for the formulation of this species as an oxohydroxomanganese(IV) adduct. EXAFS-determined structural parameters for [Mn(II)(Cl)2(Me2EBC)] and [Mn(IV)(OH)2(Me2EBC)](2+) are consistent with previously reported crystal structures. The Mn pre-edge energies and intensities of these complexes were examined within the context of data for other oxo- and hydroxomanganese(IV) adducts, and time-dependent density functional theory (TD-DFT) computations were used to predict pre-edge properties for all compounds considered. This combined experimental and computational analysis revealed a correlation between the Mn-O(H) distances and pre-edge peak areas of Mn(IV)?O and Mn(IV)-OH complexes, but this trend was strongly modulated by the Mn(IV) coordination geometry. Mn 3d-4p mixing, which primarily accounts for the pre-edge intensities, is not solely a function of the Mn-O(H) bond length; the coordination geometry also has a large effect on the distribution of pre-edge intensity. For tetragonal Mn(IV)?O centers, more than 90% of the pre-edge intensity comes from excitations to the Mn?O ?* MO. Trigonal bipyramidal oxomanganese(IV) centers likewise feature excitations to the Mn?O ?* molecular orbital (MO) but also show intense transitions to 3dx(2)-y(2) and 3dxy MOs because of enhanced 3d-4px,y mixing. This gives rise to a broader pre-edge feature for trigonal Mn(IV)?O adducts. These results underscore the importance of reporting experimental pre-edge areas rather than peak heights. Finally, the TD-DFT method was applied to understand the pre-edge properties of a recently reported S = 1 Mn(V)?O adduct; these findings are discussed within the context of previous examinations of oxomanganese(V) complexes.

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Considerations on manganese (Mn) treatments for in vitro studies.

Publications

Considerations on manganese (Mn) treatments for in vitro studies.

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