Structural tailoring of etoricoxib: A spectrochemical, medicinal and pharmacological study

• DFT calculations to explore spectral, molecular orbital, and electrostatic potential. • Molecular Dynamics Simulation and Docking show strong interaction of designed analogs. • ADMET and PASS prediction to explore pharmacokinetic and pharmacodynamic effects. • Top five derivatives of Etoricoxib with improved pharmacological and safety profile. Etoricoxib (ETC), a selective cyclooxygenase enzyme (COX-2) inhibitor, is widely utilized to manage pain and inflammation. Nevertheless, its therapeutic efficacy is limited by poor aqueous solubility, low bioavailability, and significant cardiovascular risks, including increased blood pressure, thrombosis, and the potential for myocardial infarction. This study aimed to address these limitations through structural modifications of etoricoxib. A total of 21 derivatives were designed by introducing various functioning sets at the R3, R2, and R1 sites…