ADMET and molecular docking studies of organic-inorganichybridand phosphonate materials for in silico evaluationofanti-inflammatory and antioxidant activities.

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