| Titre : | Application du criblage virtuel, du « drug-likness » au modèle QSAR dans une série hétérocyclique bioactive. |
| Auteurs : | Ahlam Benamor, Auteur ; Salah Belaidi, 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. (89 p.) / 30 cm |
| Langues: | Anglais |
| Mots-clés: | pyrazole,DFT,ENR,SAR,MPO,QSAR |
| Résumé : |
The work done in this thesis deals with a general research that aims to discuss the activity of a series of thirty-three of 1,2- diazole derivatives as inhibitors of ENR that may be potential agents for treating mycobacterium tuberculosis. To begin with, various theoretical calculation methods were used to carry out our work: PM3, ab initio HF and DFT / B3LYP. These methods were used to determine the structural and electronic parameters associated with the studied molecules. Then, a qualitative study of the structure-activity relationship (SAR) was also performed for a bioactive series of pyrazole derivatives using different MPO methods. Finally, a quantitative study was also performed to predict the biological activity of the compounds studied and its derivatives by suggesting the best QSAR model. The model prediction obtained was confirmed by the LOO cross validation method. |
| Sommaire : |
Summary: General introduction Chapitre 1: Pyrazole and its dervatives in the treatment of the disease and biological activities of pyrazole dervatives. Chapitre 2: Methods used in molecular modeling and methods of selection of drug candidates Chapitre 3:Structural and electronics study of pyrazole using serval quantum calculation methods. Chapitre 4:Qualitatives stydy of QSAR properties of a serie of 1.2 diazole derivatives like a new inhibitor of enoyl acyl carrier protein reductase and application of selection methods. Chapitre 5:Quantitative study of the QSAR properties of this series of pyrazole derivatives and application of chemometric methods references General conclusion |
Disponibilité (1)
| Cote | Support | Localisation | Statut |
|---|---|---|---|
| MCH/371 | Mémoire master | bibliothèque sciences exactes | Consultable |
