Abstract
One of the most typical cancers to affect women worldwide is breast cancer. Multiple routes involving different proteins that control the development of cancer. HER-2 is a protein that contributes to the progression of breast cancer cells. This study uses n-phenyl pyrazoline derivate compounds. The predictive binding of several forms of pyrazoline compounds to HER-2 was analyzed using docking analysis in an in silico model. Pyrazoline A, B, C, D, and M were used as ligands, and neratinib as a commercial drug. Pyrazoline C was the ligand with the highest affinity (-109.218 Kcal/mol) if compared with native ligand 03Q (-170.697 Kcal/mol) and neratinib (-83.416 Kcal/mol). Pyrazoline C has the potential to develop as a breast cancer drug with COX-2 inhibitory activity. The molecular dynamics simulation for 50 ns showed that RMSD, RMSF, and SASA are rigid and stable. Pyrazoline C has the potential to develop as a breast cancer drug with HER-2 inhibitory activity.
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