In this investigation, the anti-proliferative activity of a novel molybdenum complex was distinguished on LNCaP (as an androgen-dependent), PC3 (as an androgen-independent) cancer cells, and normal PBD2-fib cells (as a control) using MTT assay, flow cytometry, RT-qPCR, and western blotting. The MoS 2 was prepared by the hydrothermal method, and the synthetic MoS 2 characterized using XRD, EDX, FESEM, HRTEM, and Raman spectroscopies to confirm the success of the synthesis and the unique crystal structure. The cells were treated with different concentrations of MoS 2 (0, 5, 10, 20, 35 and 50 μg ml −1 ) for 24, 48 and 72 h. The obtained results showed that the IC50 values for LNCaP (21.02±0.09 μg ml −1 ) and PC3 (23.03±0.07 μg ml −1 ) were significantly lower than that recorded for normal fibroblast cells (41.56±0.012 μg ml −1 ). Flow cytometry findings demonstrated that the complex is effective in reducing cancer cell viability via apoptosis. RT-qPCR data showed a decrease in BCL2 expression and increases in BAX and P53 gene expression, which were also correlated with the synthetic complex response. The expression of P53 protein increased in LNCaP and PC3 cells after treating with MoS 2 . Also, these data show the anti-tumor properties of synthetic molybdenum complexes in prostate cancer cells. To conclude, the results indicated that the novel design of nanoparticles can be created a new generation of nano-therapeutics strategies in different types of cancer.