In-silico ANALYSIS AND MOLECULAR DOCKING STUDIES OF NOVEL THIAZOLIDINEDIONE DERIVATIVES AGAINST PPAR-γ

Abstract

Type 2 Diabetes mellitus (T2DM) is one of the immunometabolic disorders that are distinguished by hyperglycemia persisting over a period of time. Thiazolidinediones are the drugs that activate the Peroxisome proliferator-activated receptors (PPARs). Materials and Methods: A sequence of new Thiazolidine 2,4-dione derivatives was designed with ChemDraw software. In silico predictions like PASS prediction, Molinspiration, and Acute rat toxicity prediction with the help of GUSAR software were done. Results: Based on the results, the designed derivatives were docked with the target protein Peroxisome Proliferator-Activated Receptor Gama (PPARγ) (Pdb Id: 7AWC). Conclusion: Compounds T6, T5, T7, T9, T63, and T11 showed the maximum potency and binding affinity to the PPAR-γ receptor when compared to the rosiglitazone as standard. From the docking score, it is quite clear that the substitution of the fluorene ring to the thiazolidine 2,4- dione nucleus increases the antidiabetic activity.