ADMET and molecular docking studies of organic-inorganic hybrid and phosphonate materials for in silico evaluation of anti-inflammatory and antioxidant activities. / Nour El Islam Rouabhi / Sétif [Algérie] : Faculté des sciences de la Nature et de la vie, Université Ferhat Abbas Sétif 1 (2025)

Public ISBD Titre : ADMET and molecular docking studies of organic-inorganic hybrid and phosphonate materials for in silico evaluation of anti-inflammatory and antioxidant activities. Type de document : document électronique Auteurs : Nour El Islam Rouabhi, Auteur ; Chafia Benamara, Auteur ; Louiza Ouksel, Directeur de la recherche Editeur : Sétif [Algérie] : Faculté des sciences de la Nature et de la vie, Université Ferhat Abbas Sétif 1 Année de publication : 2025 Importance : 57 Feuilles Format : PDF ISBN/ISSN/EAN : MS/2260 Langues : Anglais Catégories : Thèse et mémoire:Master:Immunologie 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. ADMET and molecular docking studies of organic-inorganic hybrid and phosphonate materials for in silico evaluation of anti-inflammatory and antioxidant activities. [document électronique] / Nour El Islam Rouabhi, Auteur ; Chafia Benamara, Auteur ; Louiza Ouksel, Directeur de la recherche . - Sétif (Algérie) : Faculté des sciences de la Nature et de la vie, Université Ferhat Abbas Sétif 1, 2025 . - 57 Feuilles ; PDF. ISSN : MS/2260 Langues : Anglais Catégories : Thèse et mémoire:Master:Immunologie 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

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