Molecular properties and docking studies of Certain Novel Isoxazole incorporated Coumarin Derivatives as potent a- Amylase Inhibitory Agents

Alpha amylase is one of the important targets in the treatment of diabetes mellitus that work by preventing the digestion of carbohydrates. Many alpha amylase inhibitors with diverse chemical structures and modes of protein interaction have been designed on the basis of their ability to compete with alpha amylase enzyme. This study involves the molecular docking of certain novel isoxazole incorporated coumarin derivatives as potent alpha amylase inhibitory agents. The compounds were computationally designed and optimized with the docking to investigate the interactions between the target compounds and the amino acid residues of theα-amylase enzyme. The inhibitory activities against human alpha amylase enzyme were investigated by molecular docking using the autodock software. All the designed compounds were showed good binding energy when compared with the binging energies of standard drugs such as acarbose (for anti-diabetic activity). Among all the designed compounds, compoundI1 and I3 have more binding energy values when compared with standard drugs. Here we also studied the molecular properties of designed compound using molinspiration software. Further we planned to synthesis these isoxazole derivatives and screen for in vitroanti diabetic activity.