**4. Conclusion**

The complete Quantum computational investigations were done using DFT theoretical calculation at the DFT/B3LYP/6311G++(d,p) method that has been performed for all selected propionic acid derivatives, NSAIDs. Almost all bond lengths and angles all the profen drugs agree very well with the X-ray crystal structures in Cambridge Crystallographic Data Center suggesting that all the molecules are well described with DFT/B3LYP/6311G++(d,p) level of theory. The electrophilic and nucleophilic sites were traced out from the isosurfaces of molecular electrostatic potential. The detailed confab on the calculated global descriptors revealed that ketoprofen is more reactive than other propionic derivatives and has the ability to donate electrons easily. Though the hyperpolarizability values reveal that the all selected organic molecule has better NLO activity compared to urea, ketoprofen shows better activity than others. Further, the molecular docking studies of these compounds demonstrates a good selectivity profile with both COX enzymes with good gliding scores and confirmed ketoprofen is a strong antiinflammatory agent compared to others.
