Inflammation is the body's defense mechanism to eradicate the spread of injurious agents in the affected mammalian tissues with a number of cellular mediators. Nonsteroidal anti-inflammatory drugs (NSAIDs) are the most commonly used drugs worldwide in such situations. The mode of action of the non-steroid antiinflammatory drugs (NSAIDs) is attributed primarily to the inhibition of prostaglandin (PG) synthesis, and more specifically, to the inhibition of the COX enzyme system. This work can be considered as an effort to gain a deeper insight into the physiochemical properties of a few well-known NSAIDs namely; ketoprofen, fenoprofen, flurbiprofen and ibuprofen. A quantum computational approach was used to predict geometry, molecular electrostatic potential (MESP), polarizability, hyperpolarizability and molecular docking study of all selected NSAIDs with human COX-1 and COX-2 enzymes were done to predict the most active drug among the four and to demonstrate good selectivity profile with COX enzymes.
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