Molecular modeling study on the structural basis of binding mechanism of C6-substituted phthalides with monoamine oxidases

Abstract Several studies have revealed that phthalides are suitable scaffolds for the design of high potency monoamine oxidase (MAO) inhibitors, in which C6-substituted phthalides have been shown high binding affinities to the MAO-A and MAO-B isoenzyme without delineating the underlying mechanism. B...
Ausführliche Beschreibung

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Autor*in:	Li, Pei Zhen [verfasserIn] Tian, Yue Li Zhai, Hong Lin Deng, Fang Fang Xie, Mei Hong Zhang, Xiao Yun

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2014

Schlagwörter:	Phthalide Monoamine oxidase Binding mode Molecular docking

Anmerkung:	© Springer Science+Business Media New York 2014

Übergeordnetes Werk:	Enthalten in: Medicinal chemistry research - Cambridge, Mass. [u.a.] : Birkhäuser Boston, 1991, 23(2014), 8 vom: 19. Feb., Seite 3624-3631
Übergeordnetes Werk:	volume:23 ; year:2014 ; number:8 ; day:19 ; month:02 ; pages:3624-3631

Links:	Volltext

DOI / URN:	10.1007/s00044-014-0941-0

Katalog-ID:	SPR000404020

Internformat


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520			\|a Abstract Several studies have revealed that phthalides are suitable scaffolds for the design of high potency monoamine oxidase (MAO) inhibitors, in which C6-substituted phthalides have been shown high binding affinities to the MAO-A and MAO-B isoenzyme without delineating the underlying mechanism. By means of molecular modeling, we proposed a structural basis of such activity, in which these compounds could successfully dock into the active pocket of human MAO isoforms with predicted affinities in comparison to phthalide. Our study indicated that the interaction of hydrogen bond was more important factor for C6-substituted phthalides binding to MAO-A, and the orientations of inhibitors and the bound residues had the major impact on the binding to MAO-B. These results, therefore, suggested that C6-substituted phthalides served as promising leads for the development of drug treatments to neurodegenerative disorders such as Parkinson’s disease.
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700	1		\|a Zhang, Xiao Yun \|4 aut
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912			\|a GBV_ILN_110
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912			\|a GBV_ILN_138
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_213
912			\|a GBV_ILN_224
912			\|a GBV_ILN_230
912			\|a GBV_ILN_250
912			\|a GBV_ILN_281
912			\|a GBV_ILN_285
912			\|a GBV_ILN_293
912			\|a GBV_ILN_370
912			\|a GBV_ILN_602
912			\|a GBV_ILN_636
912			\|a GBV_ILN_702
912			\|a GBV_ILN_2001
912			\|a GBV_ILN_2003
912			\|a GBV_ILN_2004
912			\|a GBV_ILN_2005
912			\|a GBV_ILN_2006
912			\|a GBV_ILN_2007
912			\|a GBV_ILN_2008
912			\|a GBV_ILN_2009
912			\|a GBV_ILN_2010
912			\|a GBV_ILN_2011
912			\|a GBV_ILN_2014
912			\|a GBV_ILN_2015
912			\|a GBV_ILN_2020
912			\|a GBV_ILN_2021
912			\|a GBV_ILN_2025
912			\|a GBV_ILN_2026
912			\|a GBV_ILN_2027
912			\|a GBV_ILN_2031
912			\|a GBV_ILN_2034
912			\|a GBV_ILN_2037
912			\|a GBV_ILN_2038
912			\|a GBV_ILN_2039
912			\|a GBV_ILN_2044
912			\|a GBV_ILN_2048
912			\|a GBV_ILN_2049
912			\|a GBV_ILN_2050
912			\|a GBV_ILN_2055
912			\|a GBV_ILN_2057
912			\|a GBV_ILN_2059
912			\|a GBV_ILN_2061
912			\|a GBV_ILN_2064
912			\|a GBV_ILN_2065
912			\|a GBV_ILN_2068
912			\|a GBV_ILN_2070
912			\|a GBV_ILN_2086
912			\|a GBV_ILN_2088
912			\|a GBV_ILN_2093
912			\|a GBV_ILN_2106
912			\|a GBV_ILN_2107
912			\|a GBV_ILN_2108
912			\|a GBV_ILN_2110
912			\|a GBV_ILN_2111
912			\|a GBV_ILN_2112
912			\|a GBV_ILN_2113
912			\|a GBV_ILN_2116
912			\|a GBV_ILN_2118
912			\|a GBV_ILN_2119
912			\|a GBV_ILN_2122
912			\|a GBV_ILN_2129
912			\|a GBV_ILN_2143
912			\|a GBV_ILN_2144
912			\|a GBV_ILN_2147
912			\|a GBV_ILN_2148
912			\|a GBV_ILN_2152
912			\|a GBV_ILN_2153
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912			\|a GBV_ILN_2190
912			\|a GBV_ILN_2232
912			\|a GBV_ILN_2336
912			\|a GBV_ILN_2446
912			\|a GBV_ILN_2470
912			\|a GBV_ILN_2472
912			\|a GBV_ILN_2507
912			\|a GBV_ILN_2522
912			\|a GBV_ILN_2548
912			\|a GBV_ILN_4012
912			\|a GBV_ILN_4035
912			\|a GBV_ILN_4037
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author_variant	p z l pz pzl y l t yl ylt h l z hl hlz f f d ff ffd m h x mh mhx x y z xy xyz
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allfields	10.1007/s00044-014-0941-0 doi (DE-627)SPR000404020 (SPR)s00044-014-0941-0-e DE-627 ger DE-627 rakwb eng Li, Pei Zhen verfasserin aut Molecular modeling study on the structural basis of binding mechanism of C6-substituted phthalides with monoamine oxidases 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer Science+Business Media New York 2014 Abstract Several studies have revealed that phthalides are suitable scaffolds for the design of high potency monoamine oxidase (MAO) inhibitors, in which C6-substituted phthalides have been shown high binding affinities to the MAO-A and MAO-B isoenzyme without delineating the underlying mechanism. By means of molecular modeling, we proposed a structural basis of such activity, in which these compounds could successfully dock into the active pocket of human MAO isoforms with predicted affinities in comparison to phthalide. Our study indicated that the interaction of hydrogen bond was more important factor for C6-substituted phthalides binding to MAO-A, and the orientations of inhibitors and the bound residues had the major impact on the binding to MAO-B. These results, therefore, suggested that C6-substituted phthalides served as promising leads for the development of drug treatments to neurodegenerative disorders such as Parkinson’s disease. Phthalide (dpeaa)DE-He213 Monoamine oxidase (dpeaa)DE-He213 Binding mode (dpeaa)DE-He213 Molecular docking (dpeaa)DE-He213 Tian, Yue Li aut Zhai, Hong Lin aut Deng, Fang Fang aut Xie, Mei Hong aut Zhang, Xiao Yun aut Enthalten in Medicinal chemistry research Cambridge, Mass. [u.a.] : Birkhäuser Boston, 1991 23(2014), 8 vom: 19. Feb., Seite 3624-3631 (DE-627)490223427 (DE-600)2191978-1 1554-8120 nnns volume:23 year:2014 number:8 day:19 month:02 pages:3624-3631 https://dx.doi.org/10.1007/s00044-014-0941-0 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_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 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_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_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 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 23 2014 8 19 02 3624-3631
spelling	10.1007/s00044-014-0941-0 doi (DE-627)SPR000404020 (SPR)s00044-014-0941-0-e DE-627 ger DE-627 rakwb eng Li, Pei Zhen verfasserin aut Molecular modeling study on the structural basis of binding mechanism of C6-substituted phthalides with monoamine oxidases 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer Science+Business Media New York 2014 Abstract Several studies have revealed that phthalides are suitable scaffolds for the design of high potency monoamine oxidase (MAO) inhibitors, in which C6-substituted phthalides have been shown high binding affinities to the MAO-A and MAO-B isoenzyme without delineating the underlying mechanism. By means of molecular modeling, we proposed a structural basis of such activity, in which these compounds could successfully dock into the active pocket of human MAO isoforms with predicted affinities in comparison to phthalide. Our study indicated that the interaction of hydrogen bond was more important factor for C6-substituted phthalides binding to MAO-A, and the orientations of inhibitors and the bound residues had the major impact on the binding to MAO-B. These results, therefore, suggested that C6-substituted phthalides served as promising leads for the development of drug treatments to neurodegenerative disorders such as Parkinson’s disease. Phthalide (dpeaa)DE-He213 Monoamine oxidase (dpeaa)DE-He213 Binding mode (dpeaa)DE-He213 Molecular docking (dpeaa)DE-He213 Tian, Yue Li aut Zhai, Hong Lin aut Deng, Fang Fang aut Xie, Mei Hong aut Zhang, Xiao Yun aut Enthalten in Medicinal chemistry research Cambridge, Mass. [u.a.] : Birkhäuser Boston, 1991 23(2014), 8 vom: 19. Feb., Seite 3624-3631 (DE-627)490223427 (DE-600)2191978-1 1554-8120 nnns volume:23 year:2014 number:8 day:19 month:02 pages:3624-3631 https://dx.doi.org/10.1007/s00044-014-0941-0 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_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 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_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_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 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 23 2014 8 19 02 3624-3631
allfields_unstemmed	10.1007/s00044-014-0941-0 doi (DE-627)SPR000404020 (SPR)s00044-014-0941-0-e DE-627 ger DE-627 rakwb eng Li, Pei Zhen verfasserin aut Molecular modeling study on the structural basis of binding mechanism of C6-substituted phthalides with monoamine oxidases 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer Science+Business Media New York 2014 Abstract Several studies have revealed that phthalides are suitable scaffolds for the design of high potency monoamine oxidase (MAO) inhibitors, in which C6-substituted phthalides have been shown high binding affinities to the MAO-A and MAO-B isoenzyme without delineating the underlying mechanism. By means of molecular modeling, we proposed a structural basis of such activity, in which these compounds could successfully dock into the active pocket of human MAO isoforms with predicted affinities in comparison to phthalide. Our study indicated that the interaction of hydrogen bond was more important factor for C6-substituted phthalides binding to MAO-A, and the orientations of inhibitors and the bound residues had the major impact on the binding to MAO-B. These results, therefore, suggested that C6-substituted phthalides served as promising leads for the development of drug treatments to neurodegenerative disorders such as Parkinson’s disease. Phthalide (dpeaa)DE-He213 Monoamine oxidase (dpeaa)DE-He213 Binding mode (dpeaa)DE-He213 Molecular docking (dpeaa)DE-He213 Tian, Yue Li aut Zhai, Hong Lin aut Deng, Fang Fang aut Xie, Mei Hong aut Zhang, Xiao Yun aut Enthalten in Medicinal chemistry research Cambridge, Mass. [u.a.] : Birkhäuser Boston, 1991 23(2014), 8 vom: 19. Feb., Seite 3624-3631 (DE-627)490223427 (DE-600)2191978-1 1554-8120 nnns volume:23 year:2014 number:8 day:19 month:02 pages:3624-3631 https://dx.doi.org/10.1007/s00044-014-0941-0 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_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 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_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_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 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 23 2014 8 19 02 3624-3631
allfieldsGer	10.1007/s00044-014-0941-0 doi (DE-627)SPR000404020 (SPR)s00044-014-0941-0-e DE-627 ger DE-627 rakwb eng Li, Pei Zhen verfasserin aut Molecular modeling study on the structural basis of binding mechanism of C6-substituted phthalides with monoamine oxidases 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer Science+Business Media New York 2014 Abstract Several studies have revealed that phthalides are suitable scaffolds for the design of high potency monoamine oxidase (MAO) inhibitors, in which C6-substituted phthalides have been shown high binding affinities to the MAO-A and MAO-B isoenzyme without delineating the underlying mechanism. By means of molecular modeling, we proposed a structural basis of such activity, in which these compounds could successfully dock into the active pocket of human MAO isoforms with predicted affinities in comparison to phthalide. Our study indicated that the interaction of hydrogen bond was more important factor for C6-substituted phthalides binding to MAO-A, and the orientations of inhibitors and the bound residues had the major impact on the binding to MAO-B. These results, therefore, suggested that C6-substituted phthalides served as promising leads for the development of drug treatments to neurodegenerative disorders such as Parkinson’s disease. Phthalide (dpeaa)DE-He213 Monoamine oxidase (dpeaa)DE-He213 Binding mode (dpeaa)DE-He213 Molecular docking (dpeaa)DE-He213 Tian, Yue Li aut Zhai, Hong Lin aut Deng, Fang Fang aut Xie, Mei Hong aut Zhang, Xiao Yun aut Enthalten in Medicinal chemistry research Cambridge, Mass. [u.a.] : Birkhäuser Boston, 1991 23(2014), 8 vom: 19. Feb., Seite 3624-3631 (DE-627)490223427 (DE-600)2191978-1 1554-8120 nnns volume:23 year:2014 number:8 day:19 month:02 pages:3624-3631 https://dx.doi.org/10.1007/s00044-014-0941-0 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_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 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_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_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 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 23 2014 8 19 02 3624-3631
allfieldsSound	10.1007/s00044-014-0941-0 doi (DE-627)SPR000404020 (SPR)s00044-014-0941-0-e DE-627 ger DE-627 rakwb eng Li, Pei Zhen verfasserin aut Molecular modeling study on the structural basis of binding mechanism of C6-substituted phthalides with monoamine oxidases 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer Science+Business Media New York 2014 Abstract Several studies have revealed that phthalides are suitable scaffolds for the design of high potency monoamine oxidase (MAO) inhibitors, in which C6-substituted phthalides have been shown high binding affinities to the MAO-A and MAO-B isoenzyme without delineating the underlying mechanism. By means of molecular modeling, we proposed a structural basis of such activity, in which these compounds could successfully dock into the active pocket of human MAO isoforms with predicted affinities in comparison to phthalide. Our study indicated that the interaction of hydrogen bond was more important factor for C6-substituted phthalides binding to MAO-A, and the orientations of inhibitors and the bound residues had the major impact on the binding to MAO-B. These results, therefore, suggested that C6-substituted phthalides served as promising leads for the development of drug treatments to neurodegenerative disorders such as Parkinson’s disease. Phthalide (dpeaa)DE-He213 Monoamine oxidase (dpeaa)DE-He213 Binding mode (dpeaa)DE-He213 Molecular docking (dpeaa)DE-He213 Tian, Yue Li aut Zhai, Hong Lin aut Deng, Fang Fang aut Xie, Mei Hong aut Zhang, Xiao Yun aut Enthalten in Medicinal chemistry research Cambridge, Mass. [u.a.] : Birkhäuser Boston, 1991 23(2014), 8 vom: 19. Feb., Seite 3624-3631 (DE-627)490223427 (DE-600)2191978-1 1554-8120 nnns volume:23 year:2014 number:8 day:19 month:02 pages:3624-3631 https://dx.doi.org/10.1007/s00044-014-0941-0 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_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 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_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_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 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 23 2014 8 19 02 3624-3631
language	English
source	Enthalten in Medicinal chemistry research 23(2014), 8 vom: 19. Feb., Seite 3624-3631 volume:23 year:2014 number:8 day:19 month:02 pages:3624-3631
sourceStr	Enthalten in Medicinal chemistry research 23(2014), 8 vom: 19. Feb., Seite 3624-3631 volume:23 year:2014 number:8 day:19 month:02 pages:3624-3631
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	Phthalide Monoamine oxidase Binding mode Molecular docking
isfreeaccess_bool	false
container_title	Medicinal chemistry research
authorswithroles_txt_mv	Li, Pei Zhen @@aut@@ Tian, Yue Li @@aut@@ Zhai, Hong Lin @@aut@@ Deng, Fang Fang @@aut@@ Xie, Mei Hong @@aut@@ Zhang, Xiao Yun @@aut@@
publishDateDaySort_date	2014-02-19T00:00:00Z
hierarchy_top_id	490223427
id	SPR000404020
language_de	englisch
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author	Li, Pei Zhen
spellingShingle	Li, Pei Zhen misc Phthalide misc Monoamine oxidase misc Binding mode misc Molecular docking Molecular modeling study on the structural basis of binding mechanism of C6-substituted phthalides with monoamine oxidases
authorStr	Li, Pei Zhen
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topic_title	Molecular modeling study on the structural basis of binding mechanism of C6-substituted phthalides with monoamine oxidases Phthalide (dpeaa)DE-He213 Monoamine oxidase (dpeaa)DE-He213 Binding mode (dpeaa)DE-He213 Molecular docking (dpeaa)DE-He213
topic	misc Phthalide misc Monoamine oxidase misc Binding mode misc Molecular docking
topic_unstemmed	misc Phthalide misc Monoamine oxidase misc Binding mode misc Molecular docking
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title	Molecular modeling study on the structural basis of binding mechanism of C6-substituted phthalides with monoamine oxidases
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title_full	Molecular modeling study on the structural basis of binding mechanism of C6-substituted phthalides with monoamine oxidases
author_sort	Li, Pei Zhen
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author_browse	Li, Pei Zhen Tian, Yue Li Zhai, Hong Lin Deng, Fang Fang Xie, Mei Hong Zhang, Xiao Yun
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doi_str_mv	10.1007/s00044-014-0941-0
title_sort	molecular modeling study on the structural basis of binding mechanism of c6-substituted phthalides with monoamine oxidases
title_auth	Molecular modeling study on the structural basis of binding mechanism of C6-substituted phthalides with monoamine oxidases
abstract	Abstract Several studies have revealed that phthalides are suitable scaffolds for the design of high potency monoamine oxidase (MAO) inhibitors, in which C6-substituted phthalides have been shown high binding affinities to the MAO-A and MAO-B isoenzyme without delineating the underlying mechanism. By means of molecular modeling, we proposed a structural basis of such activity, in which these compounds could successfully dock into the active pocket of human MAO isoforms with predicted affinities in comparison to phthalide. Our study indicated that the interaction of hydrogen bond was more important factor for C6-substituted phthalides binding to MAO-A, and the orientations of inhibitors and the bound residues had the major impact on the binding to MAO-B. These results, therefore, suggested that C6-substituted phthalides served as promising leads for the development of drug treatments to neurodegenerative disorders such as Parkinson’s disease. © Springer Science+Business Media New York 2014
abstractGer	Abstract Several studies have revealed that phthalides are suitable scaffolds for the design of high potency monoamine oxidase (MAO) inhibitors, in which C6-substituted phthalides have been shown high binding affinities to the MAO-A and MAO-B isoenzyme without delineating the underlying mechanism. By means of molecular modeling, we proposed a structural basis of such activity, in which these compounds could successfully dock into the active pocket of human MAO isoforms with predicted affinities in comparison to phthalide. Our study indicated that the interaction of hydrogen bond was more important factor for C6-substituted phthalides binding to MAO-A, and the orientations of inhibitors and the bound residues had the major impact on the binding to MAO-B. These results, therefore, suggested that C6-substituted phthalides served as promising leads for the development of drug treatments to neurodegenerative disorders such as Parkinson’s disease. © Springer Science+Business Media New York 2014
abstract_unstemmed	Abstract Several studies have revealed that phthalides are suitable scaffolds for the design of high potency monoamine oxidase (MAO) inhibitors, in which C6-substituted phthalides have been shown high binding affinities to the MAO-A and MAO-B isoenzyme without delineating the underlying mechanism. By means of molecular modeling, we proposed a structural basis of such activity, in which these compounds could successfully dock into the active pocket of human MAO isoforms with predicted affinities in comparison to phthalide. Our study indicated that the interaction of hydrogen bond was more important factor for C6-substituted phthalides binding to MAO-A, and the orientations of inhibitors and the bound residues had the major impact on the binding to MAO-B. These results, therefore, suggested that C6-substituted phthalides served as promising leads for the development of drug treatments to neurodegenerative disorders such as Parkinson’s disease. © Springer Science+Business Media New York 2014
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container_issue	8
title_short	Molecular modeling study on the structural basis of binding mechanism of C6-substituted phthalides with monoamine oxidases
url	https://dx.doi.org/10.1007/s00044-014-0941-0
remote_bool	true
author2	Tian, Yue Li Zhai, Hong Lin Deng, Fang Fang Xie, Mei Hong Zhang, Xiao Yun
author2Str	Tian, Yue Li Zhai, Hong Lin Deng, Fang Fang Xie, Mei Hong Zhang, Xiao Yun
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doi_str	10.1007/s00044-014-0941-0
up_date	2024-07-03T15:51:09.583Z
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Molecular modeling study on the structural basis of binding mechanism of C6-substituted phthalides with monoamine oxidases

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