Synthesis, DFT Calculation, DNA Binding, and Biological Evaluation of Some Mononuclear Ru(III) Complexes with 2,6-Bis(2-benzimidazolyl)pyridine Bearing Different p-Substituted Heterochalcones

Synthesis of five mononuclear ruthenium(III) complexes with Schiff's base ligand was performed using 2,6-bis(1H-benzo[d]imidazole-2-yl)pyridyldichlororuthenium(III) hydrate reacted with different substituted pyridyl chalcone. The complexes were characterized by elemental analysis, FT-IR, ESR, electronic absorption, and mass spectral studies. The geometry of metal complexes was optimized by Gaussian-09 using B3LYP as the basis set. The anti-mycobacterial activity of the ligands and complexes was evaluated. The anti-tumor activity of ligands and complexes was evaluated on human chronic myelogenous leukemia cancer cell line K562 by the MTT method. The DNA binding affinity was further endorsed for ct-DNA of complexes and the binding constant was determined. The docking of metal complexes was also carried out.