Peptide Ligand Specifically TargetingHER۲ Receptor Through Computationally Guided Design

Introduction: Effective inhibition of the HER۲ cell surface antigenhas remained the main challenge in breast cancer therapy.Designing the accurate ligand with affinity to HER۲ receptorcan pave the way to suppress the HER۲ receptor function.Methods: The structural design of peptide ligand for HER۲domain detection was evaluated by docking and molecular dynamicserver and software. Structural function study of peptideligand affinity to HER۲ receptor provided a good peptide as aHER۲ ligand.Results: A peptide ligand was designed to bind a target siteon domain IV with a computational method. The top ۵ designswere tested with molecular docking. A low molar affinity betweenpeptide ligand and HER۲ receptor was selected.Conclusion: The utility and potential of our in-silico studywere demonstrated by determining the binding interface of thedeveloped protein binder through its crystal structure in complexwith the HER۲ domain IV

کلیدواژه ها:

protein docking ، target ligand ، peptide design ، HER۲