Abstract
Several effective anticancer therapeutic drugs contain coumarin nucleus. This work aims to synthesize safe bioactive coumarin derivatives. The structures of these compounds 3, 4, 6-8, 10 and 11. Were established on the basis of spectral data. The optimization geometries, frontier molecular orbital's (FMOs), thermodynamic parameters, global chemical reactivates, were discussed using DFT\B3LYP with 6-31G* level of theory. The molecular electrostatic potentials (MEPs) were plotted for the elucidation interaction manner of synthesized compounds with the receptor, through investigation distribution negative and positive regions upon its compounds. The NLOs manner were elucidated via 1st and 2nd hyper polarize abilities. The molecular docking simulations into the active site of COX-2 were performed, and showed that, the compounds 3,5 and 6 are suitable inhibitor agains tCOX-2, and can used as anti-cancer drugs. The ADMET profiles showed that, these compounds are good oral bioavailability.