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Theoretical investigation of the superoxide anion free radical elimination by quercetin–metal complexes

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Abstract

The elimination of superoxide anion free radical O ·−2 by the complexes of quercetin and physiological metal ions has been investigated theoretically. It turns out that Ca(II) and Zn(II) quercetin complexes are mild and efficient reagent on O ·−2 fixing, and Fe(II) and Ni(II) quercetin complexes are excellent reagent on O ·−2 elimination, and Cu(II) and Co(II) quercetin complexes are mainly no effect on O ·−2 , which is consistent with some experiments, and Cu(I) and Co(I) complexes are active on O ·−2 elimination on some sites of –OH. Some metal ion complexes herein only have one active center on metal ion itself, and none of their OH sites is active on O ·−2 fixing such as Cr(III) and Fe(III) and Mn(II). The possible transition states of the interaction between quercetin molecule and O ·−2 on different OH sites also have been investigated. We get the similar transition states for different OH sites, the activation energy is heavily high from reactants to transition states, and the transition states are near to the final products, which indicates that though the quercetin molecule can eliminate O ·−2 , metal ions quercetin complexes are quite good at it, and some complexes can eliminate more than one O ·−2 at the same time, which may be the potential effective medicines for O ·−2 elimination to protect β cells from O ·−2 attacking and helpful for diabetics and other relative diseases.

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Acknowledgements

Financial support from the Natural Science Foundation of Inner Mongolia Autonomous Region (No. 2014MS0214) and the NSFC (No. 21563002) are gratefully acknowledged.

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Authors and Affiliations

  1. College of Chemistry and Chemical Engineering, Chifeng University, 024000, Chifeng, People’s Republic of China

    Dongmei Luo

  2. Inner Mongolia Key Laboratory of Photoelectric Functional Materials, Chifeng, People’s Republic of China

    Dongmei Luo

  3. Department of Chemistry, University of British Columbia, D319 2036 Main Mall, Chemistry Building, Vancouver, BC, V6T 1Z1, Canada

    Yan Alexander Wang

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  1. Dongmei Luo
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Correspondence to Dongmei Luo or Yan Alexander Wang.

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Luo, D., Wang, Y.A. Theoretical investigation of the superoxide anion free radical elimination by quercetin–metal complexes. Theor Chem Acc 137, 71 (2018). https://doi.org/10.1007/s00214-018-2248-6

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