Design molecular modelling and biological studies of thiazolidinone derivatives with their target proteins

Numerous physiologically active combinations containing nitrogen, sulphur, and oxygen heteroatoms which intrigued the interest of chemists throughout centuries, owing to their immense biotic significance. Among the pharmacologically active substances, heterocyclic compounds incorporating thiazolidinone scaffold, hold a special place in significance. Several neoteric thiazolidinone compounds have been developed and their biological activities have been assessed. Molecular docking studies, which assess the binding interaction of ligands with enzyme active sites, were also used to investigate these molecules. The thiazolidinone analogues were subjected to pharmacological and biological screening for DNA Gyrase, Clumping Factor A(CLFA), Sortase-A, Dihydrofolate Reductase (DHFR), Dehydrosqualene synthase (CrtM), PPAR-Gamma, Vascular endothelial growth factor receptor 2 (VEGFR2) as antimicrobial, antifungal, antibacterial, antidiabetic, anticancer agents etc. The screening of the compounds for biological activities such as ADME characteristics, toxicity properties, and PASS activities are employed via different CADD softwares. The thiazolidinone derivatives played a significant role in maintaining the numerous bodily processes essential to maintaining life and health. They promise to be a very attractive option for a new generation of pharmaceuticals by synthesising its analogues with enhanced biological activity. In the current study, novel thiazolidinone analogue (Sa) was designed, synthesized, and analysed for drug receptor interactions with different target proteins and its ADME, toxicity and Pass activity studies were performed.