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In the present work, we synthesized three novel Cu(II) and Mn(II) complexes (1–3) of a tridentate Schiff base ligand (H2L1) derived from 2-hydroxy-4methoxybenzaldehyde and 2-amino benzyl alcohol. The Schiff base ligand and its complexes were characterized by FT-IR, UV–Vis and elemental analysis. The molecular structures of products were determined by X‐ray diffraction, which confirmed the formation of bi-nuclear (1), tetra-nuclear (2) and tri-nuclear (3) complexes. In addition, the electrochemical properties of the complexes were examined by means of cyclic voltammetry in tetrahydrofuran, which showed the irreversible processes. Molecular docking studies of the free Schiff base ligand and its complexes were performed with BDNA and Interleukin-6 (PDB ID: 1BNA and 1alu ). The results of docked models showed that ligand and its complexes 1–3 preferentially bind to the minor groove of DNA receptor. In addition, complexes 1–3 exhibit higher binding affinity to Interleukin-6 as compared to ligand and drug of anticancer.