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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 : Conception in silico de nouveaux inhibiteurs de la topoisomérase I de cellules cancéreuses. Type de document : texte imprimé Auteurs : Soumia Teniou, Auteur ; Abdellatif Bensegueni, Directeur de thèse Editeur : Constantine : Université Mentouri Constantine Année de publication : 2012 Importance : 95 f. Format : 31 cm. Note générale : 2 copies imprimées disponibles Langues : Français (fre) Catégories : Français - Anglais
BiologieTags : Biochimie:Technologie des Explorations Biochimiques L'ADN Topoisomérase I Flavonoides Modélisation moléculaire Docking moléculaire Surflex Affinité Myricétine DNA topoisomérase I Flavonoids Molecular modeling Molecular Docking Affinity Myricetin الفلافونويدات النمذجة الجزيئية الجاذبية Index. décimale : 570 Sciences de la vie. Biologie Résumé :
Human DNA Topoisomérase I (topo I) is the target of several drugs commonly used in cancer chemotherapy. These drugs induce topo-DNA complexes that eventually trigger cell death. Several flavonoides have been shown as inhibitors of topo I, having an anticancer activity. Using the methods of molecular modeling in particularl the docking by the Surflex program, we theoretically evaluated the affinity of four flavonoids: myricetin, fisetin, quercetin and apigenin, presented in recent studies as inhibitors of topo I. Myricetin with the lowest IC50 (11.1 ± 2.0 µM) gave the best affinity (7.01 M-1). For the development in silico of novel molecules most powerful myricetin, we have made several substitutions. Replacing the hydroxyl group carried by the carbone C3´ of the myricetin by an alcoholic group CH2OH significantly improves the affinity increases from 7.01 M-1 to 8.79 M-1. The application of the rule of Lipinski informs in a positive way about the ADME properties of this new molecule that is as an inhibitor potentially more active than myricetin.Note de contenu : Annexes. Diplôme : Magistère En ligne : ../theses/biologie/TEN6172.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=6108 Conception in silico de nouveaux inhibiteurs de la topoisomérase I de cellules cancéreuses. [texte imprimé] / Soumia Teniou, Auteur ; Abdellatif Bensegueni, Directeur de thèse . - Constantine : Université Mentouri Constantine, 2012 . - 95 f. ; 31 cm.
2 copies imprimées disponibles
Langues : Français (fre)
Catégories : Français - Anglais
BiologieTags : Biochimie:Technologie des Explorations Biochimiques L'ADN Topoisomérase I Flavonoides Modélisation moléculaire Docking moléculaire Surflex Affinité Myricétine DNA topoisomérase I Flavonoids Molecular modeling Molecular Docking Affinity Myricetin الفلافونويدات النمذجة الجزيئية الجاذبية Index. décimale : 570 Sciences de la vie. Biologie Résumé :
Human DNA Topoisomérase I (topo I) is the target of several drugs commonly used in cancer chemotherapy. These drugs induce topo-DNA complexes that eventually trigger cell death. Several flavonoides have been shown as inhibitors of topo I, having an anticancer activity. Using the methods of molecular modeling in particularl the docking by the Surflex program, we theoretically evaluated the affinity of four flavonoids: myricetin, fisetin, quercetin and apigenin, presented in recent studies as inhibitors of topo I. Myricetin with the lowest IC50 (11.1 ± 2.0 µM) gave the best affinity (7.01 M-1). For the development in silico of novel molecules most powerful myricetin, we have made several substitutions. Replacing the hydroxyl group carried by the carbone C3´ of the myricetin by an alcoholic group CH2OH significantly improves the affinity increases from 7.01 M-1 to 8.79 M-1. The application of the rule of Lipinski informs in a positive way about the ADME properties of this new molecule that is as an inhibitor potentially more active than myricetin.Note de contenu : Annexes. Diplôme : Magistère En ligne : ../theses/biologie/TEN6172.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=6108 Exemplaires (1)
Code-barres Cote Support Localisation Section Disponibilité TEN/6172 TEN/6172 Thèse Bibliothèque principale Thèses Disponible
Titre : Etude theorique des interactions intervenant dans l’inhibition de la methionine aminopeptidase de mycobacterium tuberculosis par diverses molecules Type de document : texte imprimé Auteurs : Hanane Boucherit, Auteur ; Abdelouahab Chikhi, Directeur de thèse Editeur : Constantine : Université Mentouri Constantine Année de publication : 2012 Importance : 96 f. Format : 31 cm. Note générale : Magister
2 copies imprimées disponiblesLangues : Français (fre) Catégories : Français - Anglais
BiologieTags : Interaction protéine-ligand docking moléculaire Surflex GOLD RMSD le coefficient de corrélation la méthionine aminopeptidase Index. décimale : 570 Sciences de la vie. Biologie En ligne : ../theses/biologie/BOU6146.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=6046 Etude theorique des interactions intervenant dans l’inhibition de la methionine aminopeptidase de mycobacterium tuberculosis par diverses molecules [texte imprimé] / Hanane Boucherit, Auteur ; Abdelouahab Chikhi, Directeur de thèse . - Constantine : Université Mentouri Constantine, 2012 . - 96 f. ; 31 cm.
Magister
2 copies imprimées disponibles
Langues : Français (fre)
Catégories : Français - Anglais
BiologieTags : Interaction protéine-ligand docking moléculaire Surflex GOLD RMSD le coefficient de corrélation la méthionine aminopeptidase Index. décimale : 570 Sciences de la vie. Biologie En ligne : ../theses/biologie/BOU6146.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=6046 Exemplaires (1)
Code-barres Cote Support Localisation Section Disponibilité BOU/6146 BOU/6146 Thèse Bibliothèque principale Thèses Disponible
