Among the screened ligands, Cryptotanshinone consistently exhibited the most favorable, highest binding energies to all cancer-related targets with binding affinities of -8.8 kcal/mol for EGFR, -8.7 kcal/mol for p53 and MMP7, and − 9.8 kcal/mol for CDK8/Cyclin C (Figs. 4, 5, 6 and 7). This evidence concerns the gene EGFR and cancer.