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Auteur Mustapha Bencharif |
Documents disponibles écrits par cet auteur (6)
Affiner la 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 : Elaboration d'un programme de calcul des premiers zones de Brillouin : Application aux chalcogénures de Tantale. Type de document : texte imprimé Auteurs : Rafik Bensegueni, Auteur ; Mustapha Bencharif, Directeur de thèse Editeur : Constantine : Université Mentouri Constantine Année de publication : 2004 Langues : Français (fre) Catégories : Français - Anglais
ChimieTags : chimie des matériaux:Chimie théorique Index. décimale : 540 Chimie et sciences connexes Diplôme : Magistère Permalink : index.php?lvl=notice_display&id=11259 Elaboration d'un programme de calcul des premiers zones de Brillouin : Application aux chalcogénures de Tantale. [texte imprimé] / Rafik Bensegueni, Auteur ; Mustapha Bencharif, Directeur de thèse . - Constantine : Université Mentouri Constantine, 2004.
Langues : Français (fre)
Catégories : Français - Anglais
ChimieTags : chimie des matériaux:Chimie théorique Index. décimale : 540 Chimie et sciences connexes Diplôme : Magistère Permalink : index.php?lvl=notice_display&id=11259 Exemplaires (1)
Code-barres Cote Support Localisation Section Disponibilité BEN/4083 BEN/4083 Thèse Bibliothèque principale Thèses Disponible
Titre : Étude de l'activité et des propriétés thérapeutiques d’une série de composés organiques azotés : approches expérimentale et théorique. Type de document : texte imprimé Auteurs : Rafik Bensegueni, Auteur ; Mustapha Bencharif, Directeur de thèse Editeur : جامعة الإخوة منتوري قسنطينة Année de publication : 2019 Importance : 93 f. Format : 30 cm. Note générale : 1 copies imprimées disponibles
Langues : Français (fre) Catégories : Français - Anglais
ChimieTags : chimie:Chimie théorique Activité antioxydante activité anti-tyrosinase DFT Docking moléculaire oximes azométhines phénylhydrazones semicarbazones antioxidant activity anti-tyrosinase activity molecular docking azomethines phenylhydrazones النشاط المضاد للأكسدة النشاط المضاد للتيروزيناز نظرية DFT الالتحام الجزئي الاكسيمات الازوميتينات الفينيلهيدرازوانات السيمكاربانونات Index. décimale : 540 Chimie et sciences connexes Résumé : The search for compounds of therapeutic interest more and more effective with the minimum of possible adverse effects remains a challenge for scientists and pharmaceutical players. In this thesis, we first synthesized a series of nitrogenous organic compounds classified into four families which are oximes, azomethines, phenylhydrazones and semicarbazones. We subjected them to antioxidant activity tests (DPPH, CUPRAC and iron reducing power). Moreover, molecular modeling calculations with density functional theory (DFT) have been carried out on our molecules in order to determine certain molecular descriptors (BDE, IP, PDE, PA and ETE) which allow us to analyze and to explain the experimental results. All calculations were performed using the Gaussian 09 software. Finally, we tested their anti-enzymatic activity and performed in parallel, it’s in silico simulation through a molecular docking calculation. The antioxidant activity tests were very satisfactory and showed a well-established antioxidant power for the tested compounds, especially for the DPPH scavenging test and the CUPRAC test. Indeed, for these two tests some molecules had a much better activity than the standard antioxidants used: butylated hydroxyanisole (BHA) and butylated hydroxytoluene (BHT). On the other hand, the values of the molecular descriptors obtained are in good agreement with the experimental results. The analysis of these descriptors allowed us to propose mechanisms for the radical activity of our molecules. On the other hand, the tests of the anti-enzymatic activity revealed a moderate activity for the tested compounds and the enzyme-ligand interactions thus engaged, are listed after the analysis of the results of the molecular docking carried out. The results obtained showed a good correlation between the theoretical and experimental studies, confirming the antioxidant power of our compounds, which could allow them to be used in the pharmaceutical and food industries, while noting their obedience to Lipinski's rules. Finally, further tests are recommended to ratify these results.
Diplôme : Doctorat en sciences En ligne : ../theses/chimie/BEN7590.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=11258 Étude de l'activité et des propriétés thérapeutiques d’une série de composés organiques azotés : approches expérimentale et théorique. [texte imprimé] / Rafik Bensegueni, Auteur ; Mustapha Bencharif, Directeur de thèse . - جامعة الإخوة منتوري قسنطينة, 2019 . - 93 f. ; 30 cm.
1 copies imprimées disponibles
Langues : Français (fre)
Catégories : Français - Anglais
ChimieTags : chimie:Chimie théorique Activité antioxydante activité anti-tyrosinase DFT Docking moléculaire oximes azométhines phénylhydrazones semicarbazones antioxidant activity anti-tyrosinase activity molecular docking azomethines phenylhydrazones النشاط المضاد للأكسدة النشاط المضاد للتيروزيناز نظرية DFT الالتحام الجزئي الاكسيمات الازوميتينات الفينيلهيدرازوانات السيمكاربانونات Index. décimale : 540 Chimie et sciences connexes Résumé : The search for compounds of therapeutic interest more and more effective with the minimum of possible adverse effects remains a challenge for scientists and pharmaceutical players. In this thesis, we first synthesized a series of nitrogenous organic compounds classified into four families which are oximes, azomethines, phenylhydrazones and semicarbazones. We subjected them to antioxidant activity tests (DPPH, CUPRAC and iron reducing power). Moreover, molecular modeling calculations with density functional theory (DFT) have been carried out on our molecules in order to determine certain molecular descriptors (BDE, IP, PDE, PA and ETE) which allow us to analyze and to explain the experimental results. All calculations were performed using the Gaussian 09 software. Finally, we tested their anti-enzymatic activity and performed in parallel, it’s in silico simulation through a molecular docking calculation. The antioxidant activity tests were very satisfactory and showed a well-established antioxidant power for the tested compounds, especially for the DPPH scavenging test and the CUPRAC test. Indeed, for these two tests some molecules had a much better activity than the standard antioxidants used: butylated hydroxyanisole (BHA) and butylated hydroxytoluene (BHT). On the other hand, the values of the molecular descriptors obtained are in good agreement with the experimental results. The analysis of these descriptors allowed us to propose mechanisms for the radical activity of our molecules. On the other hand, the tests of the anti-enzymatic activity revealed a moderate activity for the tested compounds and the enzyme-ligand interactions thus engaged, are listed after the analysis of the results of the molecular docking carried out. The results obtained showed a good correlation between the theoretical and experimental studies, confirming the antioxidant power of our compounds, which could allow them to be used in the pharmaceutical and food industries, while noting their obedience to Lipinski's rules. Finally, further tests are recommended to ratify these results.
Diplôme : Doctorat en sciences En ligne : ../theses/chimie/BEN7590.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=11258 Exemplaires (1)
Code-barres Cote Support Localisation Section Disponibilité BEN/7590 BEN/7590 Thèse Bibliothèque principale Thèses Disponible
Titre : Etude par DFT et TD-DFT de la structure et des propriétés optiques de quelques complexes de métaux de transition Type de document : texte imprimé Auteurs : Abdelmadjid Kherrouba, Auteur ; Mustapha Bencharif, Directeur de thèse Editeur : Constantine : Université Mentouri Constantine Année de publication : 2012 Importance : 85 f. Format : 31 cm. Note générale : Magister
2 copies imprimées disponiblesLangues : Français (fre) Catégories : Français - Anglais
ChimieTags : DFT TDDFT ADF ZnO Index. décimale : 540 Chimie et sciences connexes En ligne : ../theses/chimie/KHE6155.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=6100 Etude par DFT et TD-DFT de la structure et des propriétés optiques de quelques complexes de métaux de transition [texte imprimé] / Abdelmadjid Kherrouba, Auteur ; Mustapha Bencharif, Directeur de thèse . - Constantine : Université Mentouri Constantine, 2012 . - 85 f. ; 31 cm.
Magister
2 copies imprimées disponibles
Langues : Français (fre)
Catégories : Français - Anglais
ChimieTags : DFT TDDFT ADF ZnO Index. décimale : 540 Chimie et sciences connexes En ligne : ../theses/chimie/KHE6155.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=6100 Exemplaires (1)
Code-barres Cote Support Localisation Section Disponibilité KHE/6155 KHE/6155 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
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