Verfügbarkeit: Identification and analysis of dopaminergic food constituents by virtual screening and LC-MS/MS

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Bibliographische Detailangaben
Beteilige Person:	Sommer, Thomas (VerfasserIn)
Format:	Hochschulschrift/Dissertation Buch
Sprache:	Englisch
Veröffentlicht:	Erlangen ; Nürnberg 2017
Schlagwörter:	Lebensmittelinhaltsstoff Dopaminerge Nervenzelle Lebensmittel Stimulation LC-MS Hochschulschrift
Links:	http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=030021921&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA
Umfang:	XII, 155 Seiten Illustrationen, Diagramme

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Datensatz im Suchindex

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adam_text	TABLE OF CONTENTS LIST OF ABBREVIATIONS..................................................................................................V LIST OF FIGURES..........................................................................................................VIII LIST OF TABLES..............................................................................................................X 1 INTRODUCTION.......................................................................................................... 1 1.1 IDENTIFICATION OF BIOACTIVE FOOD CONSTITUENTS..........................................................................1 1.2 VIRTUAL SCREENING (VS)................................................................................................................. 5 1.2.1 PRINCIPLES AND CONCEPTS OF VS.................................................................................................. 5 1.2.2 LIGAND-BASED VS METHODS ...... ................................................................................................. 6 1.2.3 STRUCTURE-BASED VS METHODS.................................................................................................. 11 1.2.4 EVALUATION OF VS APPROACHES................................................................................................. 12 1.2.5 GENERATION OF VS LIBRARIES...................................................................................................... 15 1.2.6 APPLICABILITY OF VS FOR THE IDENTIFICATION OF BIOACTIVE FOOD CONSTITUENTS................................16 1.3 THE POSSIBLE ROLE OF BIOACTIVE FOOD CONSTITUENTS IN FOOD REWARD.................................17 1.3.1 HOMEOSTATIC AND HEDONIC FOOD INTAKE...................................................................................17 1.3.2 DOPAMINERGIC SIGNALLING IN FOOD REWARD.............................................................................. 20 1.4 THE DOPAMINE D2 RECEPTOR (D2R)...........................................................................................22 1.4.1 STRUCTURE, DISTRIBUTION AND FUNCTIONS OF D2R.........................................................................22 1.4.2 D2R ACTIVATION AND SIGNAL TRANSDUCTION................................................................................ 24 1.4.3 POSSIBLE EFFECTS OF BIOACTIVE FOOD CONSTITUENTS TARGETING D2R............................................27 1.5 CHARACTERISATION AND ANALYSIS OF DOPAMINERGIC FOOD CONSTITUENTS................................28 1.5.1 DETERMINATION OF BINDING AFFINITIES AND FUNCTIONAL PROPERTIES...............................................28 1.5.2 ANALYSIS OF BIOACTIVE CONSTITUENTS IN FOODS AND IN VIVO........................................................29 2 OBJECTIVES OF THE THESIS....................................................................................31 3 IMPLEMENTATION OF A VIRTUAL SCREENING STUDY IN FOOD SCIENCE: DATABASE GENERATION, WORKFLOW DESIGN AND IDENTIFICATION OF NUTRITIVE D2R-LIGANDS....................................................................................................... 33 3.1 INTRODUCTION.................................................................................................................................34 3.2 RESULTS AND DISCUSSION.............................................................................................................35 3.2.1 MOLECULAR PROPERTIES OF FCDB AND PHYDB COMPARED TO OTHER VS DATABASES .................. 35 3.2.2 VIRTUAL SCREENING PROCESS....................................................................................................... 36 3.2.3 PHARMACOPHORE MODELLING....................................................................................................... 37 3.2.4 HIT-LIST CLUSTERING AND COMPOUND PRIORITISATION ...................................................................... 41 3.2.5 MOLECULAR DOCKING AND FINAL COMPOUND SELECTION ............................................................... 41 3.2.6 EXPERIMENTAL EVALUATION OF THE VS HITS: LIGAND BINDING AND FUNCTIONAL EXPERIMENTS ........ 44 3.3 SUPPLEMENTARY INFORMATION...................................................................................................... 49 4 ANALYSIS OF G PROTEIN-BIASED D2R-AGONISTS IN BEER: MONITORING OF THE AMOUNTS DURING BEER PRODUCTION AND IN COMMERCIAL BEER SAMPLES ........ 53 4.1 INTRODUCTION................................................................................................................................. 54 4.2 RESULTS AND DISCUSSION.............................................................................................................55 4.2.1 ACTIVITY OF /V-METHYLTYRAMINE TOWARDS D2R..............................................................................55 4.2.2 METHOD DEVELOPMENT AND VALIDATION....................................................................................... 57 4.2.3 MONITORING OF HORDENINE AND NMT DURING THE MASHING PROCESS...........................................61 4.2.4 MONITORING OF HORDENINE AND NMT DURING FERMENTATION AND CONDITIONING .......................... 65 4.2.5 HORDENINE AND NMT IN COMMERCIAL BEER SAMPLES ............................................................... 67 4.3 CONCLUSION.................................................................................................................................. 69 5 INVESTIGATION OF RESORPTION, PHARMACOKINETICS AND HUMAN METABOLISM OF HORDENINE INGESTED VIA BEER CONSUMPTION............................................... 71 5.1 INTRODUCTION.................................................................................................................................72 5.2 RESULTS AND DISCUSSION............................................................................................................ 74 5.2.1 METHOD DEVELOPMENT AND VALIDATION.......................................................................................74 5.2.2 ORAL EXPOSURE TO HORDENINE VIA BEER CONSUMPTION .............................................................. 77 5.3 CONCLUSION.................................................................................................................................. 86 6 MATERIALS AND METHODS 87 6.1 COMPUTER PROGRAMS.................................................................................................................. 87 6.2 EQUIPMENT.................................................................................................................................. 88 6.3 CONSUMABLES AND VESSELS.......................................................................................................89 6.4 CHEMICALS AND REAGENTS.......................................................................................................... 89 6.5 SOLUTIONS.................................................................................................................................... 90 6.6 METHODS OF THE VS STUDY FOR THE IDENTIFICATION OF NUTRITIVE D2R-LIGANDS..........................91 6.6.1 DATABASE GENERATION.............................................................................................................. 91 6.6.2 MOLECULAR PROPERTY CALCULATIONS..............................................................................................92 6.6.3 PHARMACOPHORE MODELLING......................................................................................................92 6.6.4 HIT-LIST PREPARATION AND MOLECULAR DOCKING ............................................................................ 95 6.6.5 EXPERIMENTAL EVALUATION OF THE VS HIT COMPOUNDS ............................................................... 97 6.7 DETERMINATION OF HORDENINE AND NMT IN MASH AND BEER ........ ............................................99 6.7.1 MALT AND BEER SAMPLES............................................................................ 99 6.7.2 MASHING PROCESS..................................................................................................................... 99 6.7.3 FERMENTATION AND CONDITIONING.............................................................................................100 6.7.4 SAMPLE PREPARATION............................................................................................................... 100 6.7.5 UHPLC-ESI-MS/MS CONDITIONS FOR QUANTIFICATION OF HORDENINE AND NMT IN BEER MATRIX. 101 6.7.6 VALIDATION OF THE UHPLC-ESI-MS/MS SCHEDULED MRM METHOD ......................................... 101 6.7.7 STATISTICAL ANALYSIS................................................................................................................. 103 6.8 DETERMINATION OF HORDENINE AND HORDENINE CONJUGATES IN HUMAN PLASMA ..................... 104 6.8.1 SAMPLE COLLECTION AND PREPARATION.......................................................................................104 6.8.2 ENZYMATIC HYDROLYSIS OF HORDENINE CONJUGATES IN HUMAN PLASMA ..................................... 105 6.8.3 VALIDATION OF THE QUANTIFICATION METHOD.................................................................................105 6.8.4 ORAL EXPOSURE OF BEER CONTAINING A DEFINED AMOUNT OF HORDENINE TO HUMAN VOLUNTEERS 107 6.8.5 BLOOD ALCOHOL ANALYSIS VIA HEADSPACE GC-EI-MS .............................................................. 107 7 ABSTRACT............................................................................................................109 8 ZUSAMMENFASSUNG..........................................................................................115 9 BIBLIOGRAPHY.....................................................................................................121 10 APPENDIX 145 10.1 COMPUTER PROGRAM PROTOCOLS................................................................................................ 145 10.1.1 CORINA ................................ 145 10.1.2 DISCOVERY STUDIO.................................................................................................................145 10.2 COMPREHENSIVE PHARMACOPHORE MODEL VALIDATION RESULTS .............................................. 151
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spellingShingle	Sommer, Thomas Identification and analysis of dopaminergic food constituents by virtual screening and LC-MS/MS = Identifizierung und Analytik dopaminerger Lebensmittelinhaltsstoffe mittels Virtuellem Screening und LC-MS/MS Lebensmittelinhaltsstoff (DE-588)4123619-1 gnd Dopaminerge Nervenzelle (DE-588)4316022-0 gnd Lebensmittel (DE-588)4034870-2 gnd Stimulation (DE-588)4183350-8 gnd LC-MS (DE-588)4539813-6 gnd
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title	Identification and analysis of dopaminergic food constituents by virtual screening and LC-MS/MS = Identifizierung und Analytik dopaminerger Lebensmittelinhaltsstoffe mittels Virtuellem Screening und LC-MS/MS
title_alt	Identifizierung und Analytik dopaminerger Lebensmittelinhaltsstoffe mittels Virtuellem Screening und LC-MS/MS
title_auth	Identification and analysis of dopaminergic food constituents by virtual screening and LC-MS/MS = Identifizierung und Analytik dopaminerger Lebensmittelinhaltsstoffe mittels Virtuellem Screening und LC-MS/MS
title_exact_search	Identification and analysis of dopaminergic food constituents by virtual screening and LC-MS/MS = Identifizierung und Analytik dopaminerger Lebensmittelinhaltsstoffe mittels Virtuellem Screening und LC-MS/MS
title_full	Identification and analysis of dopaminergic food constituents by virtual screening and LC-MS/MS = Identifizierung und Analytik dopaminerger Lebensmittelinhaltsstoffe mittels Virtuellem Screening und LC-MS/MS vorgelegt von Thomas Sommer aus Nürnberg
title_fullStr	Identification and analysis of dopaminergic food constituents by virtual screening and LC-MS/MS = Identifizierung und Analytik dopaminerger Lebensmittelinhaltsstoffe mittels Virtuellem Screening und LC-MS/MS vorgelegt von Thomas Sommer aus Nürnberg
title_full_unstemmed	Identification and analysis of dopaminergic food constituents by virtual screening and LC-MS/MS = Identifizierung und Analytik dopaminerger Lebensmittelinhaltsstoffe mittels Virtuellem Screening und LC-MS/MS vorgelegt von Thomas Sommer aus Nürnberg
title_short	Identification and analysis of dopaminergic food constituents by virtual screening and LC-MS/MS
title_sort	identification and analysis of dopaminergic food constituents by virtual screening and lc ms ms identifizierung und analytik dopaminerger lebensmittelinhaltsstoffe mittels virtuellem screening und lc ms ms
title_sub	= Identifizierung und Analytik dopaminerger Lebensmittelinhaltsstoffe mittels Virtuellem Screening und LC-MS/MS
topic	Lebensmittelinhaltsstoff (DE-588)4123619-1 gnd Dopaminerge Nervenzelle (DE-588)4316022-0 gnd Lebensmittel (DE-588)4034870-2 gnd Stimulation (DE-588)4183350-8 gnd LC-MS (DE-588)4539813-6 gnd
topic_facet	Lebensmittelinhaltsstoff Dopaminerge Nervenzelle Lebensmittel Stimulation LC-MS Hochschulschrift
url	http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=030021921&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA
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