In this work, a novel water-soluble and proton transfer compound ( damt ) ( dpp ).H 2 O ( PT ) ( damt = 2,6- diamino-4-methyl-1,3,5-triazin-1-ium and dpp = diphenylphosphinate) was prepared and determined by IR as well as NMR spectroscopy. Also, the related structure of the crystalline state was obtained, and the main intermolecular interactions were examined by Natural Bond Orbital (NBO), Density Functional Theory (DFT) and Hirshfeld surface analysis. The anti-cancer activity of the synthesized proton transfer compound on the breast cancer cell line (MCF-7) was investigated via applying the MTT assay method; the obtained results were then compared with Cisplatin as a standard anticancer drug. In vitro results showed that the compound PT could significantly inhibit the proliferation of cancer cells, leading to in- ducing the death of them in MCF-7. Additionally, this compound displayed higher antibacterial activity against both S. aureus and B. subtilis bacteria; its activity was even higher than that of chloramphenicol, which is known as a kind of reference drug. For a better understanding of the interactions between PT - DNA and PT- protein of S. aureus , molecular docking was used. The results of molecular docking revealed that PT had a high binding affinity on the DNA and protein of S. aureus .
