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Partager le résultat de cette recherche Interroger des sources externesCalculs et modélisations des intéractions peptide déformylase-substances antibacteriennes à l'aide de techniques de " Docking" (arrimage) moléculaire / Abdelouahab Chikhi
Titre : Calculs et modélisations des intéractions peptide déformylase-substances antibacteriennes à l'aide de techniques de " Docking" (arrimage) moléculaire Type de document : texte imprimé Auteurs : Abdelouahab Chikhi, Auteur ; Univ. de Constantine, Éditeur scientifique ; Mustapha Bencharif, Directeur de thèse Année de publication : 2007 Importance : 123 f. Note générale : 01 Disponible à la salle de recherche 02 Disponibles au magazin de la B.U.C. 01 CD Langues : Français (fre) Catégories : Français - Anglais
BiologieTags : Modélisations Peptide déformylase Substances antibacteriennes Intéractions Docking Flex Surflex Modelling peptide deformylase antibiotic substances interactions docking FlexX Index. décimale : 570 Sciences de la vie. Biologie Résumé : The computer tool is currently requisite in research in biology to treat the stream of data
produced and to optimize its progress. The molecular stowage or '' docking '' is, indeed,
one of the methods commonly used in pharmacochimistry to discover and to finalize of
new medicines by screening of thousands of compounds for a protein target. The two
programs of molecular stowage, Surflex and FlexX, have been developed to help towards
the clarification of molecules with therapeutic activity. They proved to be effective enough
to reproduce the experimental tests because 88,4 % of the values of RMSD are lower
than 2 Å for the first one and 80,6 % for the second. They were used to study the inhibition
of the 1bsj, a peptide deformylase belonging to Escherichia coli, by diverse molecules of
ligands to discover the best inhibitors of the enzyme; this last one being found at most of
the pathogenic microorganisms. The results are comparable, generally, for both programs.
The first study highlighted the actinonin as the better inhibitor of the enzyme. Mono and bi
substitutions realized on the actinonin showed that it is possible to increase, in a
significant way, the affinity of the actinonin and its energy of interaction with the enzyme
by a well-judged choice of fragments to replace. Indeed, the replacement of the ethyl in
position 9, positioned at P1' region, by an amide and the pentyl, located at P3' region, by a
phenyl in the actinonin increase the affinity of more than 2 units (6.97 - 9.33) and the
energy of interaction of 10 units (-31.880 to -41.141 Kj / mole). The second study allowed
to identify the isoxazole-3-hydroxamic acid and its by-products as of new no peptidic
inhibitors of the 1bsj. Finally, the indole and its by-products, a new class of inhibitors
acting specifically on the bacterial PDF, presented satisfactory values of affinities with the
1Lry and the 1Lqy.Diplôme : Doctorat En ligne : ../theses/biologie/CHI4998.pdf Permalink : index.php?lvl=notice_display&id=1746 Calculs et modélisations des intéractions peptide déformylase-substances antibacteriennes à l'aide de techniques de " Docking" (arrimage) moléculaire [texte imprimé] / Abdelouahab Chikhi, Auteur ; Univ. de Constantine, Éditeur scientifique ; Mustapha Bencharif, Directeur de thèse . - 2007 . - 123 f.
01 Disponible à la salle de recherche 02 Disponibles au magazin de la B.U.C. 01 CD
Langues : Français (fre)
Catégories : Français - Anglais
BiologieTags : Modélisations Peptide déformylase Substances antibacteriennes Intéractions Docking Flex Surflex Modelling peptide deformylase antibiotic substances interactions docking FlexX Index. décimale : 570 Sciences de la vie. Biologie Résumé : The computer tool is currently requisite in research in biology to treat the stream of data
produced and to optimize its progress. The molecular stowage or '' docking '' is, indeed,
one of the methods commonly used in pharmacochimistry to discover and to finalize of
new medicines by screening of thousands of compounds for a protein target. The two
programs of molecular stowage, Surflex and FlexX, have been developed to help towards
the clarification of molecules with therapeutic activity. They proved to be effective enough
to reproduce the experimental tests because 88,4 % of the values of RMSD are lower
than 2 Å for the first one and 80,6 % for the second. They were used to study the inhibition
of the 1bsj, a peptide deformylase belonging to Escherichia coli, by diverse molecules of
ligands to discover the best inhibitors of the enzyme; this last one being found at most of
the pathogenic microorganisms. The results are comparable, generally, for both programs.
The first study highlighted the actinonin as the better inhibitor of the enzyme. Mono and bi
substitutions realized on the actinonin showed that it is possible to increase, in a
significant way, the affinity of the actinonin and its energy of interaction with the enzyme
by a well-judged choice of fragments to replace. Indeed, the replacement of the ethyl in
position 9, positioned at P1' region, by an amide and the pentyl, located at P3' region, by a
phenyl in the actinonin increase the affinity of more than 2 units (6.97 - 9.33) and the
energy of interaction of 10 units (-31.880 to -41.141 Kj / mole). The second study allowed
to identify the isoxazole-3-hydroxamic acid and its by-products as of new no peptidic
inhibitors of the 1bsj. Finally, the indole and its by-products, a new class of inhibitors
acting specifically on the bacterial PDF, presented satisfactory values of affinities with the
1Lry and the 1Lqy.Diplôme : Doctorat En ligne : ../theses/biologie/CHI4998.pdf Permalink : index.php?lvl=notice_display&id=1746 Exemplaires (1)
Code-barres Cote Support Localisation Section Disponibilité CHI/4998 CHI/4998 Thèse Bibliothèque principale Thèses Disponible
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 CDLangues : Français (fre) Catégories : Français - Anglais
BiologieTags : 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-1Index. 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 studyNote 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 : 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
BiologieTags : 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-1Index. 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 studyNote 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 : Permalink : index.php?lvl=notice_display&id=1748 Exemplaires (1)
Code-barres Cote Support Localisation Section Disponibilité BEN/4999 BEN/4999 Thèse Bibliothèque principale Thèses Disponible
Titre : Etude comparative de l’efficacité de deux programmes de docking et application à l’inhibition de la neuraminidase Type de document : texte imprimé Auteurs : Khadidja Soulef Hioual, Auteur ; Abdelouahab Chikhi, Directeur de thèse Editeur : Constantine : Université Mentouri Constantine Année de publication : 2012 Importance : 108 f. Format : 31 cm. Note générale : Magister
2 copies imprimées disponiblesLangues : Français (fre) Catégories : Français - Anglais
BiologieTags : programmes d’amarrage protéine-ligand comparaisons RMSD GOLD FlexX précision docking liaisons rotables faux positifs neuraminidaseN1 zanamivir similaire Index. décimale : 570 Sciences de la vie. Biologie En ligne : ../theses/biologie/HIO6122.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=6026 Etude comparative de l’efficacité de deux programmes de docking et application à l’inhibition de la neuraminidase [texte imprimé] / Khadidja Soulef Hioual, Auteur ; Abdelouahab Chikhi, Directeur de thèse . - Constantine : Université Mentouri Constantine, 2012 . - 108 f. ; 31 cm.
Magister
2 copies imprimées disponibles
Langues : Français (fre)
Catégories : Français - Anglais
BiologieTags : programmes d’amarrage protéine-ligand comparaisons RMSD GOLD FlexX précision docking liaisons rotables faux positifs neuraminidaseN1 zanamivir similaire Index. décimale : 570 Sciences de la vie. Biologie En ligne : ../theses/biologie/HIO6122.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=6026 Exemplaires (1)
Code-barres Cote Support Localisation Section Disponibilité HIO/6122 HIO/6122 Thèse Bibliothèque principale Thèses Disponible
Titre : Phytochemical and biological studies of two Algerian medicinal plants : Cytisus villosus Pourr. (Fabaceae) and Hypericum afrum Lam. (Hypericaceae) Type de document : texte imprimé Auteurs : Farida Larit, Auteur ; Samira Benyahia, Directeur de thèse Editeur : جامعة الإخوة منتوري قسنطينة Année de publication : 2017 Importance : 353 f. Format : 30 cm. Note générale : 2 copies imprimées disponibles
Langues : Anglais (eng) Catégories : Français - Anglais
ChimieTags : Hypericum Cytisus Secondary metabolites Total phenolics Antioxidant Cytotoxicity Antifungal Antibacterial Antimalarial Antileishmanial Activity MAO-A and MAO-B Docking Simulation Métabolites secondaires Total phénoliques Cytotoxicité Antifongique Antibactérienne Antipaludique Antileishmanienne MAO-A et MAO-B "MAO-A MAO-B Cytisus Hypericum تقنیات النموذجیة الجزیئیة مضاد للاكسدة مضاد لليشمانيا مضاد الملاريا مضاد التريبانوسوما" Index. décimale : 540 Chimie et sciences connexes Résumé : Natural products are important sources of novel therapeutic agents. Bioactive secondary metabolites
isolated from natural sources, can act as drugs or as lead compounds for synthetic drugs. In our work, two plants
have been studied; the endemic species of Hypericum afrum Lam.(Hypericaceae) and Cytisus villosus Pourr.
(Fabaceae). Fractions of the aerial parts of these two plants have been screened in vitro for several biological
assays including cannabinoid and opioid receptors agonist assays, antifungal, antibacterial, antimalarial,
antileishmanial, antiproliferative, antioxidant, anti-inflammatory and MAO inhibition.
The chloroform, ethyl acetate and n-butanol fractions of H. afrum showed significant antioxidant activity and
potent antitrypanosomal activity against T. brucei. The n-butanol fraction of C. villosus showed highly potent
antitrypanosomal activity against T. brucei. In addition, the ethyl acetate fractions of both plants showed potent
inhibition of recombinant human monoamine oxidases (MAO-A and -B).
A bioassay-guided fractionation paradigm has been used for the isolation of bioactive compounds of these plants
and hence the subfractions that showed significant activity were further purified.
This study led to the isolation and identification of 20 compounds, three of which belonging to phloroglucinols,
terpenoids and isoflavonoids are new. The structures of the isolated compounds were elucidated through various
spectroscopic methods, including high- resolution mass spectrometry, one and two-dimensional nuclear magnetic
resonance spectroscopy.
Computational study was carried out by conformational search and docking techniques to provide insight into the
binding mode of molecules on the active site of MAO’s isoenzymes.
Diplôme : Doctorat en sciences En ligne : ../theses/chimie/LAR7157.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=10430 Phytochemical and biological studies of two Algerian medicinal plants : Cytisus villosus Pourr. (Fabaceae) and Hypericum afrum Lam. (Hypericaceae) [texte imprimé] / Farida Larit, Auteur ; Samira Benyahia, Directeur de thèse . - جامعة الإخوة منتوري قسنطينة, 2017 . - 353 f. ; 30 cm.
2 copies imprimées disponibles
Langues : Anglais (eng)
Catégories : Français - Anglais
ChimieTags : Hypericum Cytisus Secondary metabolites Total phenolics Antioxidant Cytotoxicity Antifungal Antibacterial Antimalarial Antileishmanial Activity MAO-A and MAO-B Docking Simulation Métabolites secondaires Total phénoliques Cytotoxicité Antifongique Antibactérienne Antipaludique Antileishmanienne MAO-A et MAO-B "MAO-A MAO-B Cytisus Hypericum تقنیات النموذجیة الجزیئیة مضاد للاكسدة مضاد لليشمانيا مضاد الملاريا مضاد التريبانوسوما" Index. décimale : 540 Chimie et sciences connexes Résumé : Natural products are important sources of novel therapeutic agents. Bioactive secondary metabolites
isolated from natural sources, can act as drugs or as lead compounds for synthetic drugs. In our work, two plants
have been studied; the endemic species of Hypericum afrum Lam.(Hypericaceae) and Cytisus villosus Pourr.
(Fabaceae). Fractions of the aerial parts of these two plants have been screened in vitro for several biological
assays including cannabinoid and opioid receptors agonist assays, antifungal, antibacterial, antimalarial,
antileishmanial, antiproliferative, antioxidant, anti-inflammatory and MAO inhibition.
The chloroform, ethyl acetate and n-butanol fractions of H. afrum showed significant antioxidant activity and
potent antitrypanosomal activity against T. brucei. The n-butanol fraction of C. villosus showed highly potent
antitrypanosomal activity against T. brucei. In addition, the ethyl acetate fractions of both plants showed potent
inhibition of recombinant human monoamine oxidases (MAO-A and -B).
A bioassay-guided fractionation paradigm has been used for the isolation of bioactive compounds of these plants
and hence the subfractions that showed significant activity were further purified.
This study led to the isolation and identification of 20 compounds, three of which belonging to phloroglucinols,
terpenoids and isoflavonoids are new. The structures of the isolated compounds were elucidated through various
spectroscopic methods, including high- resolution mass spectrometry, one and two-dimensional nuclear magnetic
resonance spectroscopy.
Computational study was carried out by conformational search and docking techniques to provide insight into the
binding mode of molecules on the active site of MAO’s isoenzymes.
Diplôme : Doctorat en sciences En ligne : ../theses/chimie/LAR7157.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=10430 Exemplaires (1)
Code-barres Cote Support Localisation Section Disponibilité LAR/7157 LAR/7157 Thèse Bibliothèque principale Thèses Disponible
