The properties to be an active drug candidate of the complex Pt(TEEDA)Cl2, C1; Pd(TEEDA)Cl2, C2 and their hydrolysed product [Pt(TEEDA)(OH2)2]2+, C1′ and [Pd(TEEDA)(OH2)2]2+, C2′ were predicted by Lipinski's rule of 5 and PASS (prediction of activity spectra for substances) web tool. Their structural profile, HOMO-LUMO energy and electronic potential surface ware analysed by DFT calculation. Their TD-DFT spectra were compared with experimental UV–Vis spectra. The hydrolysis mechanisms of C1 & C2 to the diaqua form C1′ and C2′ were extensively investigated by DFT method in different levels of theory and using CPCM/water model and compared with recognised Pt based anticancer drugs. All the stationary states, including the transition state for the reactions were identified by the DFT calculation. The IRC calculation confirmed that the transition states are well connected and corelate with reactants and products. Interaction of the complexes with DNA & HSA was also investigated by molecular docking study.