An application of dipeptide as an ACE enzyme activity inhibitor. Virtual screening is performed on 400 types of dipeptide based on ACE inhibiting effects thereof according to a detected ACE enzyme crystal structure by using self-developed software and adopting a molecular docking method, experiments are conducted to verify the ACE inhibitory activity of the dipeptide obtained by virtual screening, and it finds out that the dipeptide with the N terminal as cysteine has better ACE inhibitory activity.