Title : Synthesis, characterization, antimicrobial and molecular docking studies of thiazolidin-4-one derivatives fused with indole and pyrimidine moieties
Abstract:
A series of fifteen 2-substituted-3-(4-(pyridin-2-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-yl)thiazolidin-4-one, was prepared and characterized using analytical techniques like FT-IR, NMR (1H & 13C), and mass spectrophotometry. On screening, the compounds for antibacterial and antifungal potential, the findings portrayed to be the potent inhibitor of bacterial and fungal strains. The cytotoxicity of the prepared molecules was checked against HepG2 cells to calculate the percent viable cells, which was observed to be in the range of 70-81 % up to 100 µM. The molecular docking assay was performed to assess the binding modes, the extent of the H-bond, and binding affinities against the receptor glucosamine-6-phosphatase (GlcN-6P) and lanosterol 14-alpha-demethylase. The findings portrayed that TYR 312, SER316, GLU396, LEU448, SER303, GLY398, and SER 401 were the only amino acids of GlcN-6P that formed the H-bond with the prepared molecules. Similarly, the residues GLC5, GLC6, GLC7, SER60, TYR63, THR104, ASP229, LEU230, SER249, SER251, THR 485 were the only amino acids of lanosterol 14-alpha-demethylase) that formed H-bond with the prepared molecules. The binding affinities for both receptors were found to be in the range of -8.5 to -6.3 kcal/mole (GlcN-6P), and -8.4 to -6.8 kcal/mole (lanosterol 14-alpha-demethylase).
