The Nickel (II) complexes [Ni(Cl)2(metf)(o‐phen)] (1), [Ni(Cl)2(metf)(opda)] (2), [Ni(Cl)2(metf)(en)](3), [Ni(Cl)2(metf)(2,2'‐bipy)](4), (metf = metformin, o‐phen = ortho‐phenanthroline, opda = ortho‐phenylenediamine, en = ethylenediamine, 2–2′ bipy = 2–2′ bipyridyl) were synthesized and characterized using LC–MS, elemental analysis, molar conductance measurements, TGA‐DTA, IR spectroscopy, magnetic moment measurements and electronic spectroscopy. The central Ni2+ was found to be in octahedral geometry. The DNA interaction of these complexes have been studied by UV–visible absorption studies, fluorescence emission technique and viscosity measurement. The complexes showed absorption hyperchromism in UV–visible spectra with calf thymus DNA. The binding constants from UV–visible absorption studies were 7.42 × 104, 0.74 × 104, 3.19 × 104, 5.9 × 104 M−1 for 1, 2, 3 and 4, respectively and Stern‐Volmer quenching constants from fluorescence studies were 0.16, 0.41, 0.23, 0.18, respectively. Viscosity measurements revealed that the binding of the complexes with DNA could be surface binding, mainly due to groove binding. The highest DNA cleavage activity of the complexes is recorded for complex 1. The complexes were docked in to B‐DNA sequence, 5′(D*AP*CP*CP*GP*AP*CP* GP*TP*CP*GP*GP*T)‐3′ retrieved from protein data bank (PDB ID: 423D), using Discovery Studio 2.1 software. C Docker Intectraction energy of 1, 2, 3 and 4 complexes is 32.027, 31.427, 35.393 and 30.521 respectively. The highest docking score is seen for complex 3.