Substituted effect on some water-soluble Mn(II) salen complexes: DNA binding, cytotoxicity, molecular docking, DFT studies and theoretical IR & UV studies.

Based on the importance of central metal complexes to interact with DNA, in this research focused on synthesis of some new water soluble Mn(II) complexes 1-4 which modified substituted in ligand at the same position with N, Me, H, and Cl. These complexes were isolated and characterized by elemental analyses, FT-IR, electrospray ionization mass spectrometry (ESI-MS) and UV-vis spectroscopy. DNA binding studies had been studied by using circular dichroism (CD) spectroscopy, UV-vis absorption spectroscopy, cyclic voltammetry (CV), viscosity measurements, emission spectroscopy and gel electrophoresis which proposed the metal buildings go about as effective DNA binders were studied in the presence of Fish-DNA (FS-DNA) which showed the highest binding affinity to DNA with hydrophobic and electron donating substituent. Cell toxicity assays against two human leukemia (Jurkat) and breast cancer (MCF-7) cell lines showed that the complex 3 exhibited a remarkable effects equal to a famous anticancer drug, cisplatin that high cytotoxic activity strongly depend on the hydrophobic substituted ligand. In the theoretical part, density functional theory (DFT) was performed to optimize the geometry of complexes through IR and UV spectra of the complexes that ligand substitution did not affect the geometry and theoretical IR and UV spectra showed good resemblance to the experimental data. The docking studies calculated the lowest-energy between complexes and DNA with the minor grooves mode.