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 Å, 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 Å, indicating good binding and alignment within the protein active sites.