Biological and computational screening of imidazo[2,1-b]thiazole chalcones as prospective anti-inflammatory and antidiabetic agents

The present report deals with the in vitro biological and in silico studies of imidazo[2,1-b]thiazole chalcones. The imidazo[2,1-b]thiazole chalcones derivatives were tested for their in vitro anti-inflammatory and antidiabetic activities. The chalcone derivatives revealed significant anti-inflammatory activities ranging from 86.23 to 96.33 (expressed as % inhibition) as compared standard drug sodium diclofenac (% inhibition = 90.21). Similarly, the chalcone derivatives were found to display low, moderate and high antidiabetic activities (% inhibition = 37.83 to 60.00) as compared to standard antidiabetic drug acarbose (% inhibition = 62.79). The imidazo[2,1-b]thiazole chalcones were also assessed for their cytotoxic efficacy against brine shrimp (Artemia salina) at concentrations 10, 50 and 500 µg/ml. Molecular docking analysis of synthesized imidazo[2,1-b]thiazole chalcones derivatives (6a-6i) with the cyclooxygenase-2 (COX-2) protein (PDB ID: 1PXX) and human pancreatic α-amylase protein (PDB ID: 4W93) were conducted to elucidate the anti-inflammatory and antidiabetic activity respectively. The molecular docking study offer insights into the potential mechanism of action and binding behavior of chalcone derivatives. Moreover, the findings of docking analysis were further supported by DFT studies. In silico analysis was employed to predict toxicity indicators, drug score, and drug-likeness characteristics of the imidazo[2,1-b][thiazole chalcones.