Molecular Docking Study of Ibuprofen Analogue for Anti-inflammatory and Analgesic Activity

Non-steroidal anti-inflammatory drugs (NSAIDs), such as ibuprofen, are widely used for pain relief and inflammation management. However, their clinical utility is often limited by gastrointestinal side effects arising from non-selective inhibition of both COX-1 and COX-2 enzymes. To address this issue, the ibuprofen derivatives with structural modifications aimed at enhancing COX-2 and Prostaglandin E2 selectivity. The approach involved incorporating of 4-amino Pyrazole ring into the ibuprofen scaffold to modulate its binding affinity and selectivity for the COX-2 and prostaglandin active site. These modifications were guided by computational modeling, molecular docking tool that is Swiss Dock. The docking study of the novel ibuprofen derivative 4- Amino Pyrazole Ibuprofen had shown the selectivity towards Prostaglandin E2 that suggests it could bind to Cox-2 effectively and similar to ibuprofen. The ADME study of the derivative was also done through SwissADME tool and it showed less to no toxicity of the ibuprofen derivative.