ADMET and molecular docking studies of organic-inorganichybridand phosphonate materials for in silico evaluationofanti-inflammatory and antioxidant activities.
| dc.contributor.author | ROUABHI , Nour El Islam | |
| dc.contributor.author | BENAMARA , Chafia | |
| dc.contributor.author | OUKSEL , Louiza Supervisor | |
| dc.date.accessioned | 2026-06-11T08:55:27Z | |
| dc.date.issued | 2025 | |
| dc.description.abstract | This study is based on in silico analysis using computational tools to explore theantiinflammatory and antioxidant potential of organic-inorganic hybrid materials andphosphonate compounds. ChemDraw and ChemSketch software were used to drawthestructures of twenty-four chelating agents. These were then subjected to molecular dockingwith two proteins: 1HD2 (related to oxidative stress) and 2AZ5 (involved in inflammation). Docking simulations were performed using MOE (Molecular Operating Environment). Theresults showed that the compounds exhibited promising anti-inflammatory and antioxidant properties. The RMSD values of the chelator-protein complexes ranged between 1.5 and2Å, indicating good binding and alignment within the protein active sites | |
| dc.description.sponsorship | Ce travail repose sur des études in silico, utilisant des méthodes informatiques pour explorerle potentiel anti-inflammatoire et antioxydant de matériaux hybrides organiques-inorganiqueset de composés phosphonates. Les logiciels ChemDraw et ChemSketch ont été utilisés pourdessiner la structure de vingt-quatre chélateurs. Ces structures ont ensuite été soumises àunesimulation de docking moléculaire avec deux protéines cibles : 1HD2 (liée au stress oxydatif)et 2AZ5 (impliquée dans l’inflammation). Les simulations ont été effectuées avec le logiciel MOE. Les résultats ont montré que ces composés possèdent des propriétés antiinflammatoires et antioxydantes prometteuses. Les valeurs RMSD obtenues varient entre1,5et 2 Å, ce qui indique un bon ajustement des chélateurs dans les sites actifs des protéines | |
| dc.identifier.other | IMM-CD231/MS-2260-1-10 | |
| dc.identifier.uri | https://repository.univ-setif.dz/handle/123456789/873 | |
| dc.language.iso | en | |
| dc.publisher | Sétif 1University Ferhat Abbas . Faculty of Natural and Life Sciences. | |
| dc.subject | MOE software | |
| dc.subject | anti-inflammatory | |
| dc.title | ADMET and molecular docking studies of organic-inorganichybridand phosphonate materials for in silico evaluationofanti-inflammatory and antioxidant activities. | |
| dc.type | Thesis |