Moleküler modelleme yöntemleriyle meme kanseri tedavisinde her2 proteinini baskılayıcı etkiye sahip yeni ilaç içeriklerinin keşfi

Molecular modeling is a computer-aided approach to study molecular interactions in biological systems. In this context, molecular docking predicts the binding pattern and affinity of a ligand to a target molecule, while molecular dynamics simulations analyze the time-dependent behavior of this interaction. When used together, both methods provide a powerful and holistic assessment for drug design and understanding biomolecular mechanisms. This study investigated the potential inhibitory effects of krill oil-derived omega-3 fatty acid ligands EPA and DHA in modulating HER2 (erbB-2) gene expression, which has prognostic and therapeutic importance in breast cancer. The results of the study suggest that krill oil-derived omega-3 fatty acids may exert potential target-oriented antineoplastic effects by suppressing HER2-mediated proliferative signaling. These findings, supported by molecular docking and dynamics simulation results, suggest that DHA and EPA derivatives may be alternative ligand candidates for the design of novel HER2 inhibitors.