| Titre : | Virtual screening and QSAR modeling for antioxidant activity of benzofurans and flavonoids |
| Auteurs : | Samia Boudergua, Auteur ; Salah Belaidi, Directeur de thèse |
| Type de document : | Thése doctorat |
| Editeur : | Biskra [Algérie] : Faculté des Sciences Exactes et des Sciences de la Nature et de la Vie, Université Mohamed Khider |
| Format : | 1 vol. (314 p.) / couv. ill. en coul / 30 cm |
| Langues: | Anglais |
| Langues originales: | Anglais |
| Mots-clés: | Antioxidants, Benzofurans, Flavonoids, QSAR, ANN, Gaussian process, Drug likeness |
| Résumé : |
Drug discovery takes many years and requires big budgets for research and development. QSAR in addition to drug likeness studies contribute strongly to predict and discover new active molecules.Nowadays, the antioxidants are among the most studied and used molecules in drugs and food industries because of their anti-ageing effects. They scavenge free radicals causing oxidative stress. In this work, we perform a QSAR modeling of the antioxidant activity for two sets of benzofurans and flavonoids by artificial neural networks and Gaussian process seldom used in this approach. Their predictability coefficient was acceptable with a value that exceeds 0.6. Drug likeness studies based on Lipinski and Veber rules, besides the lipophilicity indices permitted to define the drug like molecules. |
| Sommaire : |
Acknowlegements List of tables List of figures List of Abbreviations Nomenclatures General introduction References Chapter 1. Free Radicals and antioxidants 1.1 Introduction 1.2 Free radicals and oxidative stress 1.2.1 Origin of free radicals 1.2.2 Oxidative stress effect on health 1.3 Antioxidants 1.3.1 Definition 1.3.2 Origin 1.3.3 Types 1.4 Structure- Antioxidant activity relationship 1.5 Antioxidant activity measurement using DPPH method 1.6 Uses of antioxidants 1.7 Conclusion References Chapter 2. Computational and simulation techniques 2.1 Introduction -23-Table of Contents 2.2 QSAR techniques 2.2.1 Descriptors generation 2.2.2 Modeling methods 2.2.3 Multivariate techniques 2.3 Drug-Likeness Screening 2.4 Conclusion References Chapter 3. QSAR and drug-likeness study for antioxidant activity of benzofurans 3.1 Introduction 3.2 Computational details 3.2.1 Furan geometry 3.2.2 Calculation of molecular descriptors 3.2.3 Data set 3.3 Results and discussion 3.3.1 Equilibrium geometry of furan 3.3.2 Vibrational analysis 3.3.3 Data set for analysis 3.3.4 QSAR study 3.3.5 Drug-likeness screening 3.4 Conclusion References Chapter 4. QSAR study for flavonoids set 4.1 Introduction 4.2 Descriptors calculation -54-Table of Contents 4.3 Results and discussion 4.3.1 Descriptors generation 4.3.2 Principal component analysis and hierarchical clustering 4.3.3 QSAR modeling using Gaussian Process 4.4 Structure-activity relationship of the studied flavonoids 4.5 Conclusion References General conclusion References Appendix Abstract |
| Type de document : | Thése doctorat |
| En ligne : | http://thesis.univ-biskra.dz/5457/1/Th%C3%A8se.%20Boudergua%20Samia.pdf |
Disponibilité (1)
| Cote | Support | Localisation | Statut |
|---|---|---|---|
| TCH/82 | Théses de doctorat | bibliothèque sciences exactes | Consultable |
