| Autor: |
Satria, D., Waruwu, S. B., Sholikhah, E. N., Mustofa, Satriyo, P. B., Wahyuningsih, T. D., Wiraswati, H. L., Damayanti, E. |
| Předmět: |
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| Zdroj: |
Rasayan Journal of Chemistry; Apr-Jun2024, Vol. 17 Issue 2, p356-362, 7p |
| Abstrakt: |
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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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