DFT analysis and spectral characteristics of Celecoxib a potent COX-2 inhibitor

Quantum mechanical studies are carried out extensively on the new generation drug, Celecoxib (CXB). The variation in electron density at the global minimum, HOMO-LUMO and the energy of intra-molecular interactions of CXB are discussed. Mulliken population analysis is carried out and thermodynamic properties of the title compound are calculated.91