Docking study of anticancer activity of N-phenyl pyrazoline derivates as potential selective of cyclooxygenase-2 (COX-2) inhibitor

One of the most typical cancers to affect women worldwide is breast cancer. Multiple routes involving different enzymes control the development of cancer. COX-2 is an enzyme that contributes to inflammation in later stages and will be crucial to developing of breast cancer cells. Our previous study showed that N-Pyrazoline-derived compounds have the potential to anti-cancer in cervical cancer cell lines. This study has been carried out with an in silico approach to predict interactions between drug candidates and receptor COX-2 (5IKT). Pyrazoline A, B, and D were used as ligands and celecoxib as a commercial drug. Pyrazoline D was the ligand with the highest affinity (-96.433 Kcal/mol) if compared with native ligand tolfenamic acid (-87.588 Kcal/mol) and celecoxib (-95.832 Kcal/mol). Based on these results, Pyrazoline D was the potential to develop as a breast cancer drug with COX-2 inhibitory activity.