IN SILICO STUDY OF ANTICANCER ACTIVITY OF PYRAZOLINE C AND M AS POTENTIAL SELECTIVE OF CYCLOOXYGENASE-2 (COX-2) INHIBITOR USING MOLECULAR DOCKING AND MD SIMULATIONS

Objective: This study has been carried out with an in silico approach to predict interactions between drug candidates and receptor COX-2 (5IKT) and analysed the Molecular Dynamic (MD) simulation. Methods: The docking procedure was executed with the MolDock algorithm, which was incorporated into Molegro Virtual Docker 5.0, employing the specific docking strategy. MD simulation was analysed with GROMACS 2019 for a duration of 50 nanoseconds. A graph is used to illustrate the interpretation of MD, depicting the Root mean Square Deviation (RMSD) on the backbone, the RMSF on C-alpha, and the Solvent-Accessible Surface Area (SASA) on the protein. This is accomplished via the qtGrace program. Results: Pyrazoline C and M were used as ligands and celecoxib as a commercial drug. Pyrazoline M was the ligand with the highest affinity (-103.463 Kcal/mol) if compared with Pyrazoline C (-100.900 Kcal/mol), native ligand tolfenamic acid (-87.588 Kcal/mol) and celecoxib (-95.832 Kcal/mol). The molecular dynamics simulation for 50 ns was showed that RMSD, RMSF and SASA rigid and stable. Conclusion: Pyrazoline C and M was the potential to develop as a breast cancer drug with COX-2 inhibitory activity.