Titre :	Etude théorique des métabolites secondaires des végétaux et des composés de synthèse sur le plan de l'activité biologique : simulation par docking)arrimage) moléculaire sur la lipoxygénase et la cyclooxygénase
Type de document :	texte imprimé
Auteurs :	Abderrahmane Bensegueni, Auteur ; Mustapha Bencharif, Directeur de thèse
Editeur :	Constantine : Université Mentouri Constantine
Année de publication :	2007
Importance :	91 f.
Note générale :	Doctorat d'etat 01 Disponible à la salle de recherche 02 Disponibles au magazin de la B.U.C. 01 CD
Langues :	Français (fre)
Catégories :	Français - Anglais Biologie
Tags :	Biochimie appliquee  Flavonoides  Energie de liaison  Docking moléculaire  Modélisation moléculaire  Complexe enzyme-inhibiteur  Lipoxygénase  Cyclooxygénase  Intéractions ligand-proteine Binding energy  , Molecular docking  Molecular Modeling  Inhibitor- Enzyme complexe  Lipoxygenase  Cyclooxygenase  Flavonoids  1,3 diphenyl prop-yne-2-one-1  ligand-protein Interactions  طاقة الأرتباط  docking  مركب أنزیم-مثبط ؛لیبوكسیجیناز  سیكلوأوكسیجیناز  ثی نمود جیة جزیئیة  تأ رات مرتبط-بروتینطط  فلافونویدات  1،3دیفینیل بروبین- 2اون-1
Index. décimale :	570 Sciences de la vie. Biologie
Résumé :	The modeling of the biomolecular interactions is a powerful technique in dataprocessing simulations. Many models and software allow the simulation of the protein-ligand interactions. Generally the ligand is of small size. Several software of docking was tested on various molecules of synthesis derived from the 1,3 diphényl propyne-2-one and natural polyphenols of the class of the flavonoïds. The evaluation of their energy of interaction with the 15-lipoxygenase and the cyclooxygenase-2, enzymes strongly implied in various metabolic disorders (inflammatory, atherosclerosis, cancerous) made it possible to release those presenting the best inhibiting effect in agreement with the values of the IC 50 obtained from the literature. It is the luteolin and compound l in the case of the 15-lipoxygenase and the compound j in the case of the cyclooxygénase-2. The values of their energy of interaction are respectively of -28.70 Kj/mol., -27.50 Kj/mol and of -28.54 Kj/mol. The absence of experimental data on the biological activity of the natural substances with the cyclooxygénase-2 led us to make a simulation of their energy of interaction with this enzyme using three programs: FlexX, Autodock and X-score. It arises that the luteolin, with a lowest binding energy, presents the best inhibiting effect.. We could improve also the binding energy of the DHB, powerful inhibiting of LOX-3, by changing its carboxylic function by the group CH 2 OH (ΔG = - 21.127 Kj/mol). If the hydroxyl group is placed in position 5 of DHB, the binding energy of compound 9 enhances to -16.959 Kj/mol. The biological potentialities of three compounds were checked by their pharmacokinetic properties, the lowest molecular weight and positive values of Log P. However, it is necessary to check these results by an experimental study
Note de contenu :	Article en format papie: Titre :Novel high affinity inhibitors bases the chemical modifications of 3,4 dihydroxy benzoic acid: docking simulation on lipoxygenase.
Diplôme :	Doctorat
En ligne :	../theses/biologie/BEN4999.pdf
Format de la ressource électronique :	pdf
Permalink :	index.php?lvl=notice_display&id=1748

Etude théorique des métabolites secondaires des végétaux et des composés de synthèse sur le plan de l'activité biologique : simulation par docking)arrimage) moléculaire sur la lipoxygénase et la cyclooxygénase [texte imprimé] / Abderrahmane Bensegueni, Auteur ; Mustapha Bencharif, Directeur de thèse . - Constantine : Université Mentouri Constantine, 2007 . - 91 f.
Doctorat d'etat
01 Disponible à la salle de recherche 02 Disponibles au magazin de la B.U.C. 01 CD
Langues : Français (fre)

Catégories :	Français - Anglais Biologie
Tags :	Biochimie appliquee  Flavonoides  Energie de liaison  Docking moléculaire  Modélisation moléculaire  Complexe enzyme-inhibiteur  Lipoxygénase  Cyclooxygénase  Intéractions ligand-proteine Binding energy  , Molecular docking  Molecular Modeling  Inhibitor- Enzyme complexe  Lipoxygenase  Cyclooxygenase  Flavonoids  1,3 diphenyl prop-yne-2-one-1  ligand-protein Interactions  طاقة الأرتباط  docking  مركب أنزیم-مثبط ؛لیبوكسیجیناز  سیكلوأوكسیجیناز  ثی نمود جیة جزیئیة  تأ رات مرتبط-بروتینطط  فلافونویدات  1،3دیفینیل بروبین- 2اون-1
Index. décimale :	570 Sciences de la vie. Biologie
Résumé :	The modeling of the biomolecular interactions is a powerful technique in dataprocessing simulations. Many models and software allow the simulation of the protein-ligand interactions. Generally the ligand is of small size. Several software of docking was tested on various molecules of synthesis derived from the 1,3 diphényl propyne-2-one and natural polyphenols of the class of the flavonoïds. The evaluation of their energy of interaction with the 15-lipoxygenase and the cyclooxygenase-2, enzymes strongly implied in various metabolic disorders (inflammatory, atherosclerosis, cancerous) made it possible to release those presenting the best inhibiting effect in agreement with the values of the IC 50 obtained from the literature. It is the luteolin and compound l in the case of the 15-lipoxygenase and the compound j in the case of the cyclooxygénase-2. The values of their energy of interaction are respectively of -28.70 Kj/mol., -27.50 Kj/mol and of -28.54 Kj/mol. The absence of experimental data on the biological activity of the natural substances with the cyclooxygénase-2 led us to make a simulation of their energy of interaction with this enzyme using three programs: FlexX, Autodock and X-score. It arises that the luteolin, with a lowest binding energy, presents the best inhibiting effect.. We could improve also the binding energy of the DHB, powerful inhibiting of LOX-3, by changing its carboxylic function by the group CH 2 OH (ΔG = - 21.127 Kj/mol). If the hydroxyl group is placed in position 5 of DHB, the binding energy of compound 9 enhances to -16.959 Kj/mol. The biological potentialities of three compounds were checked by their pharmacokinetic properties, the lowest molecular weight and positive values of Log P. However, it is necessary to check these results by an experimental study
Note de contenu :	Article en format papie: Titre :Novel high affinity inhibitors bases the chemical modifications of 3,4 dihydroxy benzoic acid: docking simulation on lipoxygenase.
Diplôme :	Doctorat
En ligne :	../theses/biologie/BEN4999.pdf
Format de la ressource électronique :	pdf
Permalink :	index.php?lvl=notice_display&id=1748