Synthesis, spectroscopic characterization, potentiometric studies, cytotoxic studies and molecular docking studies of DNA binding of transition metal complexes with 1,1-diaminopropane–Schiff base

A new series of Schiff base transition metal complexes with N,N′-bis(2-hydroxybenzylidene)-1,1-diaminopropane (H2BHBDAP) have been prepared and characterized by elemental analysis, spectroscopic and magnetic measurements. Protonation constants of Schiff base and stability constants of their binary metal complexes have been determined potentiometrically in 50% DMSO–water media at 25 °C and ionic strength 0.10 M sodium perchlorate. Quantum chemical calculations were performed with semi-empirical method to find the optimum geometry of the ligand and its complexes. Additionally in silico, the Docking studies and the calculated pharmacokinetic parameters show promising futures for application of the ligand and complexes as high potency agents for DNA binding activity.

► The ligand and its complexes were synthesized and characterized.
► Stability constants and stoichiometry of complexes formed were determined.
► Structure and spectra for the compounds were computed at the AM1, PM3 and MINDO.
► Molecular docking methods provided the visual representation of the phenomenon.