Docking of imines, cytotoxicity and DNA interaction studies of metal(II) complexes

•Synthesis and characterization of pyridine/thiophene based Schiff base by various spectral methods.•M(II) complexes were found to octahedral and square planar geometry, respectively.•The biological studies of cytotoxic studies by using Hep G2 cell lines.•Transition metal complexes are found suitable for designing the anticancer drug.•The docking studies reveal that the imine group serves as Schiff base imine group only.

A new series of eight transition metal [Cu(II), Co(II), Mn(II) and Ni(II)] complexes of Schiff bases were synthesised from pyridine/thiophene carbaldehyde and 2,2-diphenylethanamine and further characterized. The investigation of these complexes confirmed that the stability of metal–ligands coordination through N, N & N, S atoms as bidendate chelates. Docking studies showed that the system binds strongly with DNA. The metal/ligands ratio of 1:2 was proposed to afford square planar and octahedral geometry for the complexes. Further, the studies on DNA binding & cleavage characteristics of the ligands & complexes using spectral and electrophoresis techniques evidenced the groove binding property of DNA with metal complexes. The synthesized complexes also found to induce cytotoxicity in cell lines.