Conception in silico des nouveaux inhibiteurs en vue d’une application antidiabétique

Abstract

The aim of this thesis was to identify new inhibitors of the SGLT2 transporter, a therapeutic target used in the treatment of type 2 diabetes. To achieve this, we conducted an in silico study based on the known structures of marketed gliflozins. Similar molecules were searched in the PubChem database and virtually tested through molecular docking. The results showed that several analogues formed more stable complexes than the reference drugs, particularly one analogue of Sotagliflozin. A molecular dynamics simulation confirmed the stability of this complex. Finally, using artificial intelligence tools (Machine Learning), we evaluated the ADMET properties of these compounds, which proved to be very favorable. This work highlights the potential of the approach used for discovering new drug candidates, although experimental validation is still required