Design, synthesis, biomedical investigation, DFT calculation and molecular docking of novel Ru(II)-mixed ligand complexes

A novel series of bioactive water-soluble mononuclear Ru(II)-mixed ligand complexes of 2,2 '-bipyridyl and V-shaped Schiff base ligands were synthesized and structurally characterized. Biomedical activities of Ru(II) complexes have been tested in view of antioxidant activities, interaction with calf thymus DNA (CT-DNA), and anticancer performance. The optimized structure of these complexes has been further supported by density functional theory (DFT) calculations. Further, validation of the interaction studies of some complexes was accomplished by carrying out molecular docking studies with DNA using molecular operating environment (MOE) software are reported. Communicated by Ramaswamy H. Sarma

Automated summary

A series of bioactive water-soluble mononuclear Ru(II)-mixed ligand complexes, containing 2,2'-bipyridyl and V-shaped Schiff base ligands, were synthesized and characterized. Their biomedical activities, including antioxidant activities, interaction with CT-DNA, and anticancer performance, were investigated. The optimized structure of these complexes was supported by DFT calculations, and molecular docking studies with DNA using MOE software further validated the interaction of some complexes.