Synthesis, characterization and molecular docking of chitin-curcumin based thermoset polyurethane elastomers for...

This current study has been carried out to investigate the angiogenic potential and in silico studies of designed thermoplastic polyurethanes (PU) for biomedical potential. For this purpose, curcumin based thermoplastic polyurethanes has been synthesized by two step methodology. Different characterization techniques such as FTIR, solid state ¹HNMR, ¹³CNMR and XRD were used to confirm the synthesis of designed thermoplastic polyurethanes. Thermal stability was evaluated by TGA analysis which indicates that sample blended with maximum content of curcumin exhibit more thermal stability. Antibacterial, hemolytic, MTT and Ames assay were carried out to check the biocompatibility of PU films and results indicated the dependence of these tests on the mole contents of chain extenders (curcumin). CAM assay was performed to determine the potential of implanted curcumin based PU films in the development of new blood vessels/capillaries and their angiogenic potential in developing chicks. In silico studies revealed that curcumin-1,4-BDO based thermoset polyurethane elastomers with the highest inhibition (Ki = 0.13 nM) showed the maximum score (8706; ACE = -58.64 kcal/mol) among the docked structures against GlcN-6-P synthase, which exhibited a valuable correlation between the trial and the theoretical values.