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

Abstract The elimination of superoxide anion free radical O2·− 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 O2·− fixing, and Fe(II) and Ni(II) quercetin comple...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Luo, Dongmei [verfasserIn] Wang, Yan Alexander

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2018

Schlagwörter:	Quercetin–metal complex Superoxide anion free radical Elimination Calculations

Anmerkung:	© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Übergeordnetes Werk:	Enthalten in: Theoretical chemistry accounts - Berlin : Springer, 1962, 137(2018), 5 vom: 02. Mai
Übergeordnetes Werk:	volume:137 ; year:2018 ; number:5 ; day:02 ; month:05

Links:	Volltext

DOI / URN:	10.1007/s00214-018-2248-6

Katalog-ID:	SPR002078562

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520			\|a Abstract The elimination of superoxide anion free radical O2·− 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 O2·− fixing, and Fe(II) and Ni(II) quercetin complexes are excellent reagent on O2·− elimination, and Cu(II) and Co(II) quercetin complexes are mainly no effect on O2·−, which is consistent with some experiments, and Cu(I) and Co(I) complexes are active on O2·− 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 O2·− fixing such as Cr(III) and Fe(III) and Mn(II). The possible transition states of the interaction between quercetin molecule and O2·− 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 O2·−, metal ions quercetin complexes are quite good at it, and some complexes can eliminate more than one O2·− at the same time, which may be the potential effective medicines for O2·− elimination to protect β cells from O2·− attacking and helpful for diabetics and other relative diseases.
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912			\|a GBV_ILN_150
912			\|a GBV_ILN_151
912			\|a GBV_ILN_152
912			\|a GBV_ILN_161
912			\|a GBV_ILN_170
912			\|a GBV_ILN_171
912			\|a GBV_ILN_187
912			\|a GBV_ILN_206
912			\|a GBV_ILN_213
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912			\|a GBV_ILN_267
912			\|a GBV_ILN_281
912			\|a GBV_ILN_285
912			\|a GBV_ILN_293
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912			\|a GBV_ILN_602
912			\|a GBV_ILN_636
912			\|a GBV_ILN_702
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912			\|a GBV_ILN_2070
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912			\|a GBV_ILN_2093
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912			\|a GBV_ILN_2107
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publishDate	2018
allfields	10.1007/s00214-018-2248-6 doi (DE-627)SPR002078562 (SPR)s00214-018-2248-6-e DE-627 ger DE-627 rakwb eng Luo, Dongmei verfasserin aut Theoretical investigation of the superoxide anion free radical elimination by quercetin–metal complexes 2018 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag GmbH Germany, part of Springer Nature 2018 Abstract The elimination of superoxide anion free radical O2·− 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 O2·− fixing, and Fe(II) and Ni(II) quercetin complexes are excellent reagent on O2·− elimination, and Cu(II) and Co(II) quercetin complexes are mainly no effect on O2·−, which is consistent with some experiments, and Cu(I) and Co(I) complexes are active on O2·− 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 O2·− fixing such as Cr(III) and Fe(III) and Mn(II). The possible transition states of the interaction between quercetin molecule and O2·− 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 O2·−, metal ions quercetin complexes are quite good at it, and some complexes can eliminate more than one O2·− at the same time, which may be the potential effective medicines for O2·− elimination to protect β cells from O2·− attacking and helpful for diabetics and other relative diseases. Quercetin–metal complex (dpeaa)DE-He213 Superoxide anion free radical (dpeaa)DE-He213 Elimination (dpeaa)DE-He213 Calculations (dpeaa)DE-He213 Wang, Yan Alexander aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 137(2018), 5 vom: 02. Mai (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:137 year:2018 number:5 day:02 month:05 https://dx.doi.org/10.1007/s00214-018-2248-6 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 137 2018 5 02 05
spelling	10.1007/s00214-018-2248-6 doi (DE-627)SPR002078562 (SPR)s00214-018-2248-6-e DE-627 ger DE-627 rakwb eng Luo, Dongmei verfasserin aut Theoretical investigation of the superoxide anion free radical elimination by quercetin–metal complexes 2018 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag GmbH Germany, part of Springer Nature 2018 Abstract The elimination of superoxide anion free radical O2·− 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 O2·− fixing, and Fe(II) and Ni(II) quercetin complexes are excellent reagent on O2·− elimination, and Cu(II) and Co(II) quercetin complexes are mainly no effect on O2·−, which is consistent with some experiments, and Cu(I) and Co(I) complexes are active on O2·− 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 O2·− fixing such as Cr(III) and Fe(III) and Mn(II). The possible transition states of the interaction between quercetin molecule and O2·− 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 O2·−, metal ions quercetin complexes are quite good at it, and some complexes can eliminate more than one O2·− at the same time, which may be the potential effective medicines for O2·− elimination to protect β cells from O2·− attacking and helpful for diabetics and other relative diseases. Quercetin–metal complex (dpeaa)DE-He213 Superoxide anion free radical (dpeaa)DE-He213 Elimination (dpeaa)DE-He213 Calculations (dpeaa)DE-He213 Wang, Yan Alexander aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 137(2018), 5 vom: 02. Mai (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:137 year:2018 number:5 day:02 month:05 https://dx.doi.org/10.1007/s00214-018-2248-6 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 137 2018 5 02 05
allfields_unstemmed	10.1007/s00214-018-2248-6 doi (DE-627)SPR002078562 (SPR)s00214-018-2248-6-e DE-627 ger DE-627 rakwb eng Luo, Dongmei verfasserin aut Theoretical investigation of the superoxide anion free radical elimination by quercetin–metal complexes 2018 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag GmbH Germany, part of Springer Nature 2018 Abstract The elimination of superoxide anion free radical O2·− 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 O2·− fixing, and Fe(II) and Ni(II) quercetin complexes are excellent reagent on O2·− elimination, and Cu(II) and Co(II) quercetin complexes are mainly no effect on O2·−, which is consistent with some experiments, and Cu(I) and Co(I) complexes are active on O2·− 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 O2·− fixing such as Cr(III) and Fe(III) and Mn(II). The possible transition states of the interaction between quercetin molecule and O2·− 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 O2·−, metal ions quercetin complexes are quite good at it, and some complexes can eliminate more than one O2·− at the same time, which may be the potential effective medicines for O2·− elimination to protect β cells from O2·− attacking and helpful for diabetics and other relative diseases. Quercetin–metal complex (dpeaa)DE-He213 Superoxide anion free radical (dpeaa)DE-He213 Elimination (dpeaa)DE-He213 Calculations (dpeaa)DE-He213 Wang, Yan Alexander aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 137(2018), 5 vom: 02. Mai (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:137 year:2018 number:5 day:02 month:05 https://dx.doi.org/10.1007/s00214-018-2248-6 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 137 2018 5 02 05
allfieldsGer	10.1007/s00214-018-2248-6 doi (DE-627)SPR002078562 (SPR)s00214-018-2248-6-e DE-627 ger DE-627 rakwb eng Luo, Dongmei verfasserin aut Theoretical investigation of the superoxide anion free radical elimination by quercetin–metal complexes 2018 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag GmbH Germany, part of Springer Nature 2018 Abstract The elimination of superoxide anion free radical O2·− 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 O2·− fixing, and Fe(II) and Ni(II) quercetin complexes are excellent reagent on O2·− elimination, and Cu(II) and Co(II) quercetin complexes are mainly no effect on O2·−, which is consistent with some experiments, and Cu(I) and Co(I) complexes are active on O2·− 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 O2·− fixing such as Cr(III) and Fe(III) and Mn(II). The possible transition states of the interaction between quercetin molecule and O2·− 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 O2·−, metal ions quercetin complexes are quite good at it, and some complexes can eliminate more than one O2·− at the same time, which may be the potential effective medicines for O2·− elimination to protect β cells from O2·− attacking and helpful for diabetics and other relative diseases. Quercetin–metal complex (dpeaa)DE-He213 Superoxide anion free radical (dpeaa)DE-He213 Elimination (dpeaa)DE-He213 Calculations (dpeaa)DE-He213 Wang, Yan Alexander aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 137(2018), 5 vom: 02. Mai (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:137 year:2018 number:5 day:02 month:05 https://dx.doi.org/10.1007/s00214-018-2248-6 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 137 2018 5 02 05
allfieldsSound	10.1007/s00214-018-2248-6 doi (DE-627)SPR002078562 (SPR)s00214-018-2248-6-e DE-627 ger DE-627 rakwb eng Luo, Dongmei verfasserin aut Theoretical investigation of the superoxide anion free radical elimination by quercetin–metal complexes 2018 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag GmbH Germany, part of Springer Nature 2018 Abstract The elimination of superoxide anion free radical O2·− 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 O2·− fixing, and Fe(II) and Ni(II) quercetin complexes are excellent reagent on O2·− elimination, and Cu(II) and Co(II) quercetin complexes are mainly no effect on O2·−, which is consistent with some experiments, and Cu(I) and Co(I) complexes are active on O2·− 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 O2·− fixing such as Cr(III) and Fe(III) and Mn(II). The possible transition states of the interaction between quercetin molecule and O2·− 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 O2·−, metal ions quercetin complexes are quite good at it, and some complexes can eliminate more than one O2·− at the same time, which may be the potential effective medicines for O2·− elimination to protect β cells from O2·− attacking and helpful for diabetics and other relative diseases. Quercetin–metal complex (dpeaa)DE-He213 Superoxide anion free radical (dpeaa)DE-He213 Elimination (dpeaa)DE-He213 Calculations (dpeaa)DE-He213 Wang, Yan Alexander aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 137(2018), 5 vom: 02. Mai (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:137 year:2018 number:5 day:02 month:05 https://dx.doi.org/10.1007/s00214-018-2248-6 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 137 2018 5 02 05
language	English
source	Enthalten in Theoretical chemistry accounts 137(2018), 5 vom: 02. Mai volume:137 year:2018 number:5 day:02 month:05
sourceStr	Enthalten in Theoretical chemistry accounts 137(2018), 5 vom: 02. Mai volume:137 year:2018 number:5 day:02 month:05
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	Quercetin–metal complex Superoxide anion free radical Elimination Calculations
isfreeaccess_bool	false
container_title	Theoretical chemistry accounts
authorswithroles_txt_mv	Luo, Dongmei @@aut@@ Wang, Yan Alexander @@aut@@
publishDateDaySort_date	2018-05-02T00:00:00Z
hierarchy_top_id	25490971X
id	SPR002078562
language_de	englisch
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author	Luo, Dongmei
spellingShingle	Luo, Dongmei misc Quercetin–metal complex misc Superoxide anion free radical misc Elimination misc Calculations Theoretical investigation of the superoxide anion free radical elimination by quercetin–metal complexes
authorStr	Luo, Dongmei
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topic_title	Theoretical investigation of the superoxide anion free radical elimination by quercetin–metal complexes Quercetin–metal complex (dpeaa)DE-He213 Superoxide anion free radical (dpeaa)DE-He213 Elimination (dpeaa)DE-He213 Calculations (dpeaa)DE-He213
topic	misc Quercetin–metal complex misc Superoxide anion free radical misc Elimination misc Calculations
topic_unstemmed	misc Quercetin–metal complex misc Superoxide anion free radical misc Elimination misc Calculations
topic_browse	misc Quercetin–metal complex misc Superoxide anion free radical misc Elimination misc Calculations
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title	Theoretical investigation of the superoxide anion free radical elimination by quercetin–metal complexes
ctrlnum	(DE-627)SPR002078562 (SPR)s00214-018-2248-6-e
title_full	Theoretical investigation of the superoxide anion free radical elimination by quercetin–metal complexes
author_sort	Luo, Dongmei
journal	Theoretical chemistry accounts
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author_browse	Luo, Dongmei Wang, Yan Alexander
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author-letter	Luo, Dongmei
doi_str_mv	10.1007/s00214-018-2248-6
title_sort	theoretical investigation of the superoxide anion free radical elimination by quercetin–metal complexes
title_auth	Theoretical investigation of the superoxide anion free radical elimination by quercetin–metal complexes
abstract	Abstract The elimination of superoxide anion free radical O2·− 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 O2·− fixing, and Fe(II) and Ni(II) quercetin complexes are excellent reagent on O2·− elimination, and Cu(II) and Co(II) quercetin complexes are mainly no effect on O2·−, which is consistent with some experiments, and Cu(I) and Co(I) complexes are active on O2·− 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 O2·− fixing such as Cr(III) and Fe(III) and Mn(II). The possible transition states of the interaction between quercetin molecule and O2·− 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 O2·−, metal ions quercetin complexes are quite good at it, and some complexes can eliminate more than one O2·− at the same time, which may be the potential effective medicines for O2·− elimination to protect β cells from O2·− attacking and helpful for diabetics and other relative diseases. © Springer-Verlag GmbH Germany, part of Springer Nature 2018
abstractGer	Abstract The elimination of superoxide anion free radical O2·− 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 O2·− fixing, and Fe(II) and Ni(II) quercetin complexes are excellent reagent on O2·− elimination, and Cu(II) and Co(II) quercetin complexes are mainly no effect on O2·−, which is consistent with some experiments, and Cu(I) and Co(I) complexes are active on O2·− 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 O2·− fixing such as Cr(III) and Fe(III) and Mn(II). The possible transition states of the interaction between quercetin molecule and O2·− 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 O2·−, metal ions quercetin complexes are quite good at it, and some complexes can eliminate more than one O2·− at the same time, which may be the potential effective medicines for O2·− elimination to protect β cells from O2·− attacking and helpful for diabetics and other relative diseases. © Springer-Verlag GmbH Germany, part of Springer Nature 2018
abstract_unstemmed	Abstract The elimination of superoxide anion free radical O2·− 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 O2·− fixing, and Fe(II) and Ni(II) quercetin complexes are excellent reagent on O2·− elimination, and Cu(II) and Co(II) quercetin complexes are mainly no effect on O2·−, which is consistent with some experiments, and Cu(I) and Co(I) complexes are active on O2·− 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 O2·− fixing such as Cr(III) and Fe(III) and Mn(II). The possible transition states of the interaction between quercetin molecule and O2·− 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 O2·−, metal ions quercetin complexes are quite good at it, and some complexes can eliminate more than one O2·− at the same time, which may be the potential effective medicines for O2·− elimination to protect β cells from O2·− attacking and helpful for diabetics and other relative diseases. © Springer-Verlag GmbH Germany, part of Springer Nature 2018
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title_short	Theoretical investigation of the superoxide anion free radical elimination by quercetin–metal complexes
url	https://dx.doi.org/10.1007/s00214-018-2248-6
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doi_str	10.1007/s00214-018-2248-6
up_date	2024-07-04T01:44:00.818Z
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fullrecord_marcxml	<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">SPR002078562</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230519081712.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">201001s2018 xx \|\|\|\|\|o 00\| \|\|eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1007/s00214-018-2248-6</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)SPR002078562</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(SPR)s00214-018-2248-6-e</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Luo, Dongmei</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Theoretical investigation of the superoxide anion free radical elimination by quercetin–metal complexes</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2018</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="500" ind1=" " ind2=" "><subfield code="a">© Springer-Verlag GmbH Germany, part of Springer Nature 2018</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Abstract The elimination of superoxide anion free radical O2·− 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 O2·− fixing, and Fe(II) and Ni(II) quercetin complexes are excellent reagent on O2·− elimination, and Cu(II) and Co(II) quercetin complexes are mainly no effect on O2·−, which is consistent with some experiments, and Cu(I) and Co(I) complexes are active on O2·− 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 O2·− fixing such as Cr(III) and Fe(III) and Mn(II). The possible transition states of the interaction between quercetin molecule and O2·− 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 O2·−, metal ions quercetin complexes are quite good at it, and some complexes can eliminate more than one O2·− at the same time, which may be the potential effective medicines for O2·− elimination to protect β cells from O2·− attacking and helpful for diabetics and other relative diseases.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Quercetin–metal complex</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Superoxide anion free radical</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Elimination</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Calculations</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Wang, Yan Alexander</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">Theoretical chemistry accounts</subfield><subfield code="d">Berlin : Springer, 1962</subfield><subfield code="g">137(2018), 5 vom: 02. 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Theoretical investigation of the superoxide anion free radical elimination by quercetin–metal complexes

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