Design synthesis and photophysical properties of a novel antitumor fluorescence agents

•Four fluorescent compounds with boron fluoride groups were synthesized.•Cytotoxicity analysis: compound L4 had an IC50 value of 19.24 ± 5.88 in Hera cells.•Flow cytometry analysis: compound L4 induced early apoptosis of Hera cells accounted for 31.3%.•The result of molecular docking show that hydrogen bond, π-π bonding and T-π bonding are the main forces. Four novel fluorescent antitumor compounds were synthesized in three steps. In this paper, boron fluoride was introduced into the side bond of pyrimidine ring through a simple synthetic route, which enhanced the fluorescence intensity and anti-tumor activity. Through MTT test, the IC50 values of the four compounds reached the expected effect. Compound L4, in particular, had an IC50 value of 19.24 ± 5.88 in HeLa cells, which was slightly higher than that of 5-fluorouracil. Flow cytometry analysis showed that the four compounds had the ability to induce apoptosis of tumor cells, and compound L4 induced early apoptosis of Hela cells accounted for 31.3%. At the same time, molecular docking were carried out of four compounds by Molecular operating environment (MOE) software package version AutoDock Vina 1.1.2. The results show that hydrogen bond, π-π bonding and T-π bonding are the main forces. This provides a new idea for tumor therapy and potential for rapid identification of drug concentration in cells. [Display omitted]