Molecular docking results showed that the ability to inhibit EGFR was higher than erlotinib with 34 compounds, higher than icotinib with 7 compounds, higher than almonertinib with 21 compounds, and higher than olmutinib with 3 compounds; 4 compounds with higher ability to inhibit HER2 than neratinib, and 4 compounds may inhibit both EGFR and HER2 receptors simultaneously.