MOLECULAR DOCKING - GUIDED SYNTHESIS AND EVALUATION OF NOVEL COUMARIN DERIVATIVES FOR ANTI-INFLAMMATORY ACTIVITY

Dr. M. Rajasekaran*, N. Yuvashree, P. Yogalakshmi, K. Yukesh and P. Yuvaresh

A novel series of coumarin derivatives were synthesized and evaluated for their anti-inflammatory potential. The synthesis pathway involved the preparation of intermediates like 3-acetyl-2H-chromen-2-one, chromene-3- carbonyl chloride, and 3-(2-aminooxazol-4-yl)-2H-chromen-2-one, followed by final coupling with benzoic acid and 4-amino benzoic acid to yield compounds A and B, respectively. These compounds were characterized using physical methods (melting point, solubility, TLC), and confirmed through spectral analysis (IR, NMR, UV). Their anti-inflammatory activity was assessed via the egg albumin protein denaturation assay, with compound A showing a maximum inhibition of 73.94% at 300 mg/mL, surpassing the standard diclofenac sodium. Molecular docking studies against COX-2 revealed strong binding affinities, with compound A showing the lowest binding energy (-10.74 kcal/mol), indicating potent COX-2 inhibition. These results suggest that the synthesized compounds, particularly compound A, may serve as promising leads for the development of anti-inflammatory agents.