Comparative and biological studies of Cu2+ bicine and tricine chelates and their structures by single-crystal X-ray, DFT/B3LYP, and molecular docking studies

•New Cu2+ bicine and tricine complexes.•Cu2+single crystals.•Hirshfeld (HS) surface analysis.•Anticancer studies.•Molecular docking. Comparative studies of Cu2+chelates derived from bicine (bic) and tricine (tric) with the chemical formulae, [Cu(bic-H)2] and [Cu(tric-H)2], were investigated. The geometries of the chelates were characterized by chemical, spectral (IR, UV-Vis., EPR), and magnetic studies and confirmed by single-crystal x-ray. Electrostatic potential maps of the ligand (bic) and its Cu chelate were obtained using DFT calculations. Also, Hirshfeld (HS) is investigated to understand the structural shape of the crystal and the method of backing. Moreover, this investigation explains the bearable input of the radical subsisting excite to the lipoxygenase (LOX) inhibitory mechanism of bicine and tricine. Finally, antitumor activity against colon carcinoma cells (HCT-116 cell line) and breast cancer (MCF-7) is tested. The biological activity provides us with promising results against cancer.