论文部分内容阅读
The overexpression of human epidermal growth factor receptor(HER-2) is associated with some specific cancers including breast cancer.Pertuzumab is a recombinant protein drug that can block HER-2 extracellular domain to prevent its signal transduction.Oligopeptides can be designed to mimic the functionality of pertuzumab and reduce the costs of its production.In this study,a recently introduced computational method is modified to enhance the efficiency and binding affinity of the in silico designed peptides.A combination of molecular dynamics simulation,protein/protein and ligand/protein docking and multi-step interaction analysis are employed to design a set of pertuzumab mimetic oligopeptides by modeling physiological conditions and considering synthesis convenience.EWQYTGD is introduced as a potent solution among various test peptides.Also,the physicochemical and ADMET properties are reported.