| Titre : | Molecular docking studies on small molecule inhibitors targeting Covid-19 receptor |
| Auteurs : | Younes Djihene, Auteur ; Dalal Harkati, 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, 2022 |
| Format : | 1 vol. (58 p.) |
| Langues: | Anglais |
| Mots-clés: | ABO3, piézoélectriques, céramique, DRX, BNT |
| Résumé : |
The recent new disease coronavirus 2019 (COVID-19) is a new generation of severe acute respiratory syndrome coronavirus-2 SARS-CoV-2 that has infected millions of confirmed cases and killed hundreds of thousands of people worldwide. One of the most significant tools in drug discovery and design is molecular docking, which is used to analyze the kind of interaction between the ligand and its protein enzyme. Four curcumin derivatives, were studied using molecular docking. Curcumin derivatives were chosen from the literature. To discover a ligand that might inhibit COVID-19, molecular docking were done for [SARS-CoV-2/ACE2] complex receptor in two active sites. The findings of this investigation revealed that Curcumin (enol)(2) and Demetoxycurcumin (3) may bind the [SARS-CoV-2/ACE2] complex. |
| Sommaire : |
General introduction References Chapter I : Molecular docking 1. Introduction 2. Molecular docking 3. Types of molecular docking 4. Applications of molecular docking 5. Molecular docking Approaches 6. Mechanism of docking 7. Available softwares for docking 8. Theory of molecular docking 9. Molecular dynamics simulation 10. Major steps involved in mechanics of molecular docking 11. Conclusion References Chapter II: Coronavirus disease (COVID-19) 1. Introduction 2. Coronavirus origins 3. SARS-COV-2 (COVID-19) 4. ACE2 receptor 5. Therapeutics and Drugs 6. Conclusion References Chapter III : Materials and methods 1. Introduction 2. Materials and methods 3. Geometric optimization of different molecules 4. Molecular docking References Chapter VI : Results and discussion Results and discussion 1. The binding affinities of four curcumin derivatives into [SARS-CoV- 2/ACE2] complex active sites. 2. Conclusion General Conclusion |
Disponibilité (1)
| Cote | Support | Localisation | Statut |
|---|---|---|---|
| MCH/567 | Mémoire master | bibliothèque sciences exactes | Empruntable |
