In this article, A number of diazine and triazine molecules were synthesized by using innovative methods. All the obtained compounds were elucidated by means of IR, 1H- NMR, 13C- NMR, and mass spectra. The effect of the compounds on human cancer (HEPG-2) and (MCF-7) was revealed as well as studying their antioxidant, antimicrobial activity. However, the main biological activity on this protocol was as an anticancer on human cancer (HEPG-2) and (MCF-7), and this activity was supported by computational studies (molecular docking and 2D-QSAR modelling (2015)). The molecular docking provides more information regarding the ways that the chemicals created can attach to the DNA-binding domain of Topoisomerase I (PDB ID: 1RR8). The predicted IC50 of the prepared compounds was related to the predicted IC50 by using QSAR through MOE software.