Abstract

A one-pot ball-milling chelation method was used to create Cd(II) and Zn(II) complexes of a 3-hydroxy-2-naphthoyl Schiff base derivative (H2L), which provided greater efficiency under milder reaction conditions. 1H NMR, 13C NMR, UV–Vis, IR, SEM, XRD, EDX, and elemental studies were used to characterize the isolated solid chelates. The optimized structures were confirmed by DFT theoretical calculations, which also yielded important energetic characteristics such as EHOMO and ELUMO. The three-dimensional crystal structures of HePG-2 (PDB ID: 5EQG), MCF-7 (PDB ID: 6NM0), and HeLa (PDB ID: 5IAE) were carefully analyzed after molecular docking experiments were carried out on the formed complexes utilizing Schrödinger’s LigPrep procedure with default parameters. Finally, the antibacterial, antioxidant, DNA-binding, and cytotoxic properties of the tested solid compounds were assessed.

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