Electronic structural investigations of ruthenium compounds and anticancer prodrugs |
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Authors: | Travis V. Harris Robert K. Szilagyi Karen L. McFarlane Holman |
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Affiliation: | (1) Department of Chemistry, Willamette University, Salem, OR 97301, USA;(2) Department of Chemistry and Biochemistry, Montana State University, Bozeman, MT 59717, USA |
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Abstract: | Several RuIII compounds are propitious anticancer agents although the precise mechanisms of action remain unknown. With this paper we start to establish an experimental library of X-ray absorption spectroscopy (XAS) data for ten Ru compounds wherein the ligands [Cl−, dimethyl sulfoxide, imidazole, and indazole] were varied systematically to provide electronic structural information for future use in correlating spectroscopic signatures with chemical properties. Despite the considerable difference in the coordination environments of the complexes studied, the overall differences in spectral features and electronic structures calculated using density functional theory are unexpectedly small. However, the differences in the electronic structure of the RuIII prodrugs KP1019 ([IndH][trans-RuCl4(Ind)2], Ind is indazole) and ICR ([ImH][trans-RuCl4(Im)2], Im is imidazole) observed in the XAS data show correlation with known chemical and biological activities in addition to the donor abilities of imidazole compared with indazole and reduction potentials of the complexes. These semiquantitative results lay the groundwork for future biochemical studies into the structure–function relationships of Ru-based anticancer drugs. Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users. |
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Keywords: | X-ray absorption spectroscopy Chlorine K-edge X-ray absorption near-edge structure Ruthenium anticancer drugs Ruthenium L-edge X-ray absorption near-edge structure Density functional theory |
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