Scrutinizing Pyrazole Derivatives as Potential Anticancer Agents: Molecular Docking Study on RET Protein Tyrosine Kinase

Pyrazole derivative moiety exhibits diverse pharmacological characteristics, including anticancer properties, and serves as a foundational element for synthesizing various chemical compounds. This study aims to identify novel pyrazole-based chemical entities with anticancer potential and assess their binding capabilities through molecular docking analysis. Docking simulations were conducted using the receptor tyrosine protein kinase, known for its involvement in various human cancers such as lung cancer, thyroid cancer and breast cancer. Specifically, we focused on the G810A mutant of the RET protein domain (PDB ID: 6NE7). Among the compounds studied, EH15 (hydroxyl group at the m-position), EH49 (carboxylic acid group at the p-position), and EH52 (amide group at the p-position) exhibited remarkable binding energies. Notably, Compound EH32, containing an amino group at the o-position of the pyrazole derivative, demonstrated the highest binding affinity with the receptor and displayed significant inhibitory activity. These findings suggest that EH32 and other identified compounds could serve as potent inhibitors of the receptor tyrosine protein kinase, presenting promising avenues for anticancer drug development.