Catalogue de la bibliothèque de SNV
| Titre : | ADMET and molecular docking studies of organic-inorganic hybrid and phosphonate materials for in silico evaluation of anti-inflammatory and antioxidant activities. |
| Auteurs : | Nour El Islam Rouabhi, Auteur ; Chafia Benamara, Auteur ; Louiza Ouksel, Directeur de la recherche |
| Type de document : | document électronique |
| Editeur : | Sétif (Algérie) : Faculté des sciences de la Nature et de la vie, Université Ferhat Abbas Sétif 1, 2025 |
| ISBN/ISSN/EAN : | MS/2260 |
| Format : | 57 Feuilles / PDF |
| Langues: | Anglais |
| Catégories : | |
| Mots-clés: | MOE software ; Anti-inflammatory ; Antioxidant ; In silico ; ADMET ; Lipinski’s rules. |
| Résumé : |
This study is based on in silico analysis using computational tools to explore the antiinflammatory and antioxidant potential of organic-inorganic hybrid materials and phosphonate compounds. ChemDraw and ChemSketch software were used to draw the structures of twenty-four chelating agents. These were then subjected to molecular docking with two proteins: 1HD2 (related to oxidative stress) and 2AZ5 (involved in inflammation). Docking simulations were performed using MOE (Molecular Operating Environment). The results showed that the compounds exhibited promising anti-inflammatory and antioxidant properties. The RMSD values of the chelator-protein complexes ranged between 1.5 and 2 Ã…, indicating good binding and alignment within the protein active sites. |
Exemplaires
| Code-barres | Cote | Support | Localisation | Section | Disponibilité |
|---|---|---|---|---|---|
| MS/2260 | IMM/CD231 | DVD et CD | Bibliothèque SNV | Englais | Disponible |
