In-silico ANALYSIS OF N-PHENYL PYRAZOLINE DERIVATES AS POTENTIAL OF HUMAN EPIDERMAL GROWTH RECEPTOR-2 (HER-2) INHIBITOR USING MOLECULAR DOCKING AND MD SIMULATIONS

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. © 2024, Rasayan Journal of Chemistry, c/o Dr. Pratima Sharma. All rights reserved.