Screening human epidermal growth factor receptor-2 inhibitors from natural products

Using the technology of molecular docking, the inhibitor structural features of human epidermal growth factor receptor-2 were studied by screening human epidermal growth factor receptor-2 inhibitors from natural products databases. DS virtual screening systems had been established. The extracellular region and kinase domain of HER2 were selected as target protein. Different conformations, interaction forces formed and important amino acids were discussed in the docking process. The result indicated that the extracellular region of HER2 was prone to combine steroids with oligosaccharide chain and the kinase domain of HER2 easily combined compounds with more oxygen atoms and unsaturated bond.