Metal complexes of Co(II), Ni(II), Cu(II) and Zn(II) with azo dye 4,4’-bis(2’-hydroxy-3’-carboxy-5’- sulphophenylazo)diphenylsulphone derived from 4,4’-diaminodiphenylsulphone and 5-sulphosalicylic acid have been synthesised. The ligand and complexes have been characterised by analytical, conductance, spectral, magnetic susceptibility, thermal, X- ray diffraction pattern, surface morphological and computational study. The ligand LH2 is a hexadentate chelating ligand as indicated from the physicochemical studies and spectral data. The spectral and analytical data also reveal distorted octahedral geometry for the Co(II), Ni(II) and Cu(II) complexes and distorted tetrahedral geometry for the Zn(II) complex. The thermal study depicts thermal stability of the complexes and the XRD(powder pattern) study of the Cu(II) complex indicates cubical crystal system. The synthesised compounds can also as act photoactive material as suggested from the fluorescence studies and the SEM image provides the surface morphology of the Zn(II) complex. The biological study of the azo compounds indicates the metal compounds are more active than the ligand against the pathogenic bacteria and metal complexes have more DNA binding activity than the ligand. The computational study of the ligand and its metal complexes have been made through DFT theory to look in to their reactivity’s and geometrical parameters.