Application of group-based QSAR on 2-thioxo-4-thiazolidinone for development of potent anti-diabetic compounds

Abstract

To identify the structural requirement for development of lead structures with PPAR gamma binding activity group based quantitative structure activity relationship (GQSAR) studies on 46 reported structures were carried out. The molecules in the current dataset were fragmented into seven functional groups fragments (R1, R2, R3, R4, R5, R6 and R7). GQSAR models were derived using multiple linear regressions analysis. Four generated GQSAR models were selected based on the statistical significance of the model. It was found that the presence of smaller groups on fragment R7 and presence of lipophilic group at fragment R2 was conducive for PPAR gamma binding. Additionally, the existence of hydrogen bond acceptor at fragments R6 was fruitful PPAR gamma binding. The generated models provide a site-specific insight into the structural requirements PPAR γ binding which can be used to design and develop potent antidiabetic compounds.