Computational assessment of thiazole derivatives as potential antidiabetic agents through molecular docking studies

Thiazole and its derivatives constitute a highly potent class of compounds known for their antidiabetic, antiviral, antitubercular, and anti-inflammatory properties, among other benefits. This study aims to assess the binding interactions between the protein (PDB ID: 4GQR) and various thiazole derivatives. Using computer-aided drug design, we created 52 thiazole compounds and predicted their effectiveness compared to the reference drug acarbose. The target protein for the in-silico analysis was Human Pancreatic Alpha-Amylase in complex with myricetin. Among these compounds, T13 exhibited a binding energy of -65.4933, indicating superior antidiabetic potential compared to acarbose, as demonstrated by molecular docking experiments. Our computational findings provide insightful data on the interactions between thiazole derivatives and the 4GQR protein, suggesting these compounds as promising candidates for antidiabetic drug development.