| Titre : | Quantitative structure –activity relationship study of isatin derivatives |
| Auteurs : | Faiza Zeghou, Auteur ; Halima Hazhazi, Directeur de thèse |
| Type de document : | Mémoire magistere |
| Editeur : | Biskra [Algérie] : Faculté des Sciences Exactes et des Sciences de la Nature et de la Vie, Université Mohamed Khider, 2025 |
| Format : | 1VOL.(70.p) / ill.couv.ill.en coul / 30cm |
| Langues: | Anglais |
| Langues originales: | Anglais |
| Mots-clés: | Isatin, Anticancer activity, QSAR, MLR, Cross Validation. |
| Résumé : |
A series of twenty-seven molecules derived from isatin (1H-indole-2,3-dione) derivatives is based on the quantitative structure-activity relationship (QSAR). The analysis was based on a set of molecular descriptors, including: EHOMO, ELUMO, log P, ω and MV. Multiple linear regression (MLR) was used to establish the mathematical relationship between molecular descriptors and the biological activity of the isatin derivatives. The prediction of QSAR model obtained was confirmed by the method of LOO cross-validation. A high correlation between experimental and predicted values of anticancer activity was observed in the results, indicating the validation and the good quality of the QSAR models. |
| Sommaire : |
General introduction………………………………………… ............................... ..... 02 References …………………………………………………………………….......... 04 I.1.Cancer......................................................................................................................... 06 I.1.1. Introduction..................................................................................................... ... .. ... 06 I.1.2.Classification............................................................................................................ 07 I.1.2.1. Tumor............................................................................................................... .... 07 I.1.2.2. Matistases............................................................................................................. 08 I.1.3. General characteristics of cancer cells.................................................................... 10 I.1.4. Comparision between normal and cancer cell........................................................ 12 I.1.5. Magor contributing facteors to cancer.................................................................... 12 I.1.6. Tretment of cancer.................................................................................................. 15 I.2. Isatin.......................................................................................................................... 15 I.2.1. Introduction............................................................................................................ 15 I.2.2. Origin of isatin....................................................................................................... 16 I.2.3. Chimical and physical properties of isatin............................................................. 17 I.2.4. Isatin synthesis....................................................................................................... 18 I.2.5. Isatin derivatives and substitutions........................................................................ 19 I.2.6. Effect of substitution atC5, C6, C7, N1 Position of isatin.................................... 19 I.2.7. Pharmacological active compounds derived from isatin....................................... 21 I.2.8. Effects of isatin derivatives on U937 Cells........................................................... 22 References……………………………………………………………...…………….… 23 II.1. Molecular modeling.................................................................................................. 28 II.1.1. Introduction........................................................................................................... 28 II.2. The basics of quantum chemistry ............................................................................ 28 II.3. Calculation methodes…………………………...……………………….……....... 29 II.3.1. Semi-Empirical methodes…………………………………………...…….…...... 29 II.3.2. Quantum methods…………………………………...……………...….………... 30 II.3.2.1. Density functinnal theory (DFT)………………………………………............ 30 II.3.2.2. Ab-initio............................................................................................................. 30 II.3.3. Molecular mechanics............................................................................................. 31 II.4. Quantitative structure -activity relationship (QSAR)............................................... 33 II.4.1. QSAR history …................................................................................................... 34 II.4.2. Object of QSAR..................................................................................................... 34 II.4.3. Main steps in QSAR analysis................................................................................ 34 II.4.4. Tools and techniques of QSAR............................................................................. 35 II.4.4.1. Biological descriptor........................................................................................... 35 II.4.4.2. Molecular descriptors......................................................................................... 36 II.4.5. Statistical parameters............................................................................................ 43 II.4.6. Chemometrics tools............................................................................................... 45 II.4.7. validation of QSAR models .................................................................................. 48 II.4.8. Evaluation of the model ........................................................................................ 49 II.4.9. QSAR applications................................................................................................ 50 References…………………………………………………………………………........ 51 III.1. Introduction............................................................................................................ 55 III.2. Methodology.......................................................................................................... 55 III.2.1. Experimental data set.......................................................................................... 55 III.2.2. Descriptors.......................................................................................................... 58 III.2.3. Material and methods......................................................................................... 59 III.2.4. Quantitative structure-activity relationship studies............................................. 60 III.2.4.1 Development of QSAR model.......................................................................... 60 III .2.4.2. Correlation matrix………………………………………………….............. 62 III.2.4.3. Validation of QSAR models........................................................................... 63 III.2.4.4. Activity prediction.......................................................................................... 64 References………………………………………………………………….…………. 68 General conclusion………………………………….......…………………………….. 70 |
| Type de document : | Mémoire master |
Disponibilité (1)
| Cote | Support | Localisation | Statut |
|---|---|---|---|
| MCH/688 | Mémoire master | bibliothèque sciences exactes | Consultable |
