| Titre : | Experimental, Spectral Characterization and Docking Studies of some bioactive agents |
| Auteurs : | Abderrahim Chikhaoui, Auteur ; Dalal Harkati, Directeur de thèse |
| Type de document : | Monographie imprimée |
| Editeur : | Biskra [Algérie] : Faculté des Sciences Exactes et des Sciences de la Nature et de la Vie, Université Mohamed Khider, 2018 |
| Format : | 1 vol. (126p.) / 30 cm |
| Langues: | Anglais |
| Mots-clés: | Antioxidant,Capsazepine,DFT,Docking,DPPH,extraction,FT-IR,separation,TRPV1,Turmeric |
| Résumé : |
The aim of this thesis is to evaluate and investigate some of turmeric biological activities using two different studies: The experimental assay focused on evaluating the antioxidant capacities of some curcuminoids by utilizing the scavenging properties of hydroxyl radical and 1,1-diphenyl2-picrylhydrazyl (DPPH) free radical; to obtain these curcuminoids, an extraction process was carried out, column chromatography was needed to separate each one of the analogues, then characterized by Fourier-transform infrared spectroscopy (FT-IR). The theoretical approach investigates same curcuminoids docked with The Transient Receptor Potential cation channel subfamily V member 1 or TRPV1 protein (PDB ID: 5IS0) to predict their putative interactions and review its inhibition capabilities towards the selected active site and compare the results to the ligand of reference (Capsazepine) After running a DFT calculations to minimize and optimize all the curcuminoids in scope. |
| Sommaire : |
CONTENTS
List of abbreviations and acronyms List of tables List of figures General introduction .......................................................................................... 1 References ......................................................................................................... 4 Chapter I: Background review I.Curcumin background: ........................................................................................................ 6 I.1.Composition of Turmeric: ................................................................................................ 6 I.2.Curcumin analogues: ........................................................................................................ 6 I.3.Uses of Curcumin: ............................................................................................................ 8 I.4.Molecular Targets of Curcumin : ..................................................................................... 8 I.5.Medicinal Properties of Curcumin: ................................................................................ 10 II.TRP channels: .................................................................................................................. 12 II.1.Ion channels: ................................................................................................................. 13 II.2.The TRP ion channel superfamily: ............................................................................... 14 II.3.TRP channels and disease: ............................................................................................ 18 II.4.ThermoTRPS: ............................................................................................................... 19 References ....................................................................................................... 20 Chapter II: Methods and Techniques I.Molecular Modeling techniques: ...................................................................................... 25 I.1.Theoretical Background for Quantum Mechanical calculations: ................................... 26 I.1.1.Ab Initio Methods ......................................................................................... 27 I.1.2.Density Functional Theory Methods ................................................................. 30 I.1.3.Semi empirical Methods ................................................................................ 33 I.1.4.Molecular Mechanics or Force Field Methods: ................................................. 36 I.2.Computational Docking : ............................................................................................... 45 II.Experimental techniques: ................................................................................................ 51 II.1.Chromatography: .......................................................................................................... 51 II.1.1. Column Chromatography: ....................................................................................... 52 II.1.2.Thin layer chromatography: ....................................................................................... 55 II.2.DPPH assays: ................................................................................................................ 65 II.3.Fourier Transform Infrared (FTIR) spectroscopy: ........................................................ 68 References ....................................................................................................... 71 Chapter III: Experimental assays Introduction: ....................................................................................................... 78 I.Extraction and separation of Curcumin and its derivatives .............................................. 79 I.1.Extraction: ...................................................................................................................... 79 I.2.Separation: ...................................................................................................................... 83 I.3.Results and Discussion: .................................................................................................. 84 II.Spectral characterization of Curcuminoids: .................................................................... 87 II.1.FT-IR spectroscopy: ..................................................................................................... 87 II.2.Results and discussion: ................................................................................................. 91 III.Antioxidant ANALYSIS: ............................................................................................... 93 III.1.antioxidant assays using DPPH method: ..................................................................... 93 III.2.Results and discussion: ................................................................................................ 94 References ....................................................................................................... 97 Chapter IV: Theoretical assays Introduction ........................................................................................................ 99 I.Optimization and theoretical approach of curcuminoids: ............................................... 100 I.1.Structure of different molecules: .................................................................................. 100 I.2.Geometric optimization of different molecules: .......................................................... 100 I.3.Spectral visualization: .................................................................................................. 102 I.4.Results and discussion: ................................................................................................ 104 II.Curcuminoids and TRPV1 ionic channels interactions investigation: .......................... 106 II.1.Preparation of the TRPV1 protein: ............................................................................. 106 II.2.Geometry Optimization of TRPV1: ............................................................................ 110 II.3.Molecular dynamics: ................................................................................................... 110 II.4.Future ligands preparation: ......................................................................................... 112 II.5.Molecular docking approach: ..................................................................................... 112 II.6.Results and discussion: ............................................................................................... 120 References ..................................................................................................... 122 General Conclusion ..................................................................................... 124 |
Disponibilité (1)
| Cote | Support | Localisation | Statut |
|---|---|---|---|
| MCH/345 | Mémoire master | bibliothèque sciences exactes | Consultable |
