Design, synthesis, cytotoxic activity, and in silico studies of nitrogenous stilbenes

In present study, five series of 45 nitrogenous stilbenes including 35 new compounds were designed, synthesized, and assayed for cytotoxic activities against two human tumor cell lines (K562 cells and MDA-MB-231 cells) and normal cell line (L-02 cells). Structure-activity relationships showed the introduction of N,N-dimethylamino enhanced the cytotoxicities toward K562 cells and compounds with N-methyl piperazine displayed stronger potency toward MDA-MB-231 cells. Among them, compound NS1i possessed extremely potent cytotoxicity with IC₅₀ values 0.93 μM against K562 cells along with excellent selectivity on normal cell viability. Moreover, in silico target prediction and molecule docking demonstrated quinone reductase 2 may be the potential target for NS1i. In summary, nitrogenous stilbenes afford significant potential for the discovery of new highly efficient anticancer agents and NS1i may serve as a promising lead deserve further investigation.