**Author details**

interaction between phenyl ring of the ligand with amino acids TYR385 and TRP387 and one salt bridge with active site amino acids. Though the interactions are the same for ketoprofen and fenoprofen the binding energy is different, ketoprofen has a binding energy of 11.242 kcal/mol while that of fenoprofen is 10.863 kcal/mol. At the same time, flurbiprofen and ibuprofen docked deeply into the active site region making interactions with the residues ARG120 and TYR355 and ibuprofen

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 anti-

Authors thankfully acknowledge the Central Sophisticated Instrument Facility (CSIF) of University of Calicut for providing Schrodinger Maestro software and hardware support. KPSH further acknowledges UGC-MANF for fellowship with

with residue TYR355 only (**Figure 9**).

*Density Functional Theory Calculations*

inflammatory agent compared to others.

sanction number MANF2017-18-KER-78598.

The authors declare no conflict of interest.

**Acknowledgements**

**Conflict of interest**

**86**

**4. Conclusion**

Safna Hussan Kodakkat Parambil<sup>1</sup> , Hisana Asharaf Thozhuvana Parambil<sup>2</sup> , Shahina Parammal Hamza<sup>3</sup> , Anjali Thirumangalath Parameswaran<sup>3</sup> , Mohamed Shahin Thayyil<sup>1</sup> and Muraleedharan Karuvanthodi<sup>4</sup> \*


\*Address all correspondence to: kmuralika@gmail.com

© 2020 The Author(s). Licensee IntechOpen. This chapter is distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/ by/3.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
