In recent years, hybrid nanoflowers (hNFs), the newest class of nanoparticles, have been highly preferred due to their excellent activity and stability. In this study, hybrid nanoflower synthesis was carried out using N1-phenylbenzene-1,2-diamine and 1,2-phenylenediamine as the organic part and copper(II) metal ions as the inorganic part. In the first stage, the characterization of the synthesized hybrid nanoflowers was carried out using various techniques. For the characterization of the synthesized hNFs, structure elucidation was performed using Scanning Electron Microscopy (SEM), Energy Dispersive X-ray spectroscopy (EDX), Fourier transform infrared spectrometry (FT-IR), X-ray diffraction (XRD) spectroscopy and elemental mapping. In the other study stage, the cytotoxic effects of hybrid nanoflowers were evaluated using A549 and MCF7 cell lines. When 1,2-phenylenediamine and N1-phenylbenzene-1,2-diamine were converted into CuhNFs, it was effective in MCF7 and A549 cell lines. Docking studies were performed using the Prime MM-GBSA method to estimate binding affinities and determine the binding mode. ADME analysis was performed using the Schrödinger 2021-2 QikProp wizard. Support was obtained from molecular docking to confirm the potential of N1-phenylbenzene-1,2-diamine and 1,2-phenylenediamine compounds for both breast and lung cancer. Molecular docking studies can provide information about binding interactions between compounds with identified targets, which may explain their inhibitory activity. A better result can be obtained by examining the binding patterns in the active binding region of the compounds through molecular docking. Graphical Abstract (Figure presented.)