Synthesis, characterization, in silico and in vitro biological activity studies of Ru(II) (η6-p-cymene) complexes with novel N-dibenzosuberene substituted aroyl selenourea exhibiting Se type coordination

A series of N-dibenzosuberene substituted aroyl selenourea ligands L1-L3 and their Ru(II) (eta(6)-p-cymene) complexes 1-3, [Ru(II) (eta(6)-p-cymene) L] (L = monodentate aroyl selenourea ligand) were synthesized and characterized. The molecular structures of the ligand L3 and complex 3 were confirmed by single-crystal XRD method. The single-crystal XRD study results revealed that aroyl selenourea ligand coordinates with ruthenium via Se neutral monodentate atom. In vitro DNA interaction studies were investigated by UV-Visible and fluorescence spectroscopic methods which showed that the intercalative mode of binding is in the order of 3 > 2 > 1 with the Ru(II) (eta(6)-p-cymene) complexes. The binding affinity of the bovine serum albumin with complexes was calculated using spectroscopic methods. Quantum chemical computations were made using DFT (density functional theory), BL3YP; LANL2DZ basis set in order to determine the frontier molecular orbital parameters and MESP for the newly synthesized complexes. The complexes 1-3 have shown intensive cytotoxicity against the cancer lines HepG-2 and A549 under in vitro conditions. Complex 3 (IC50 = 62 mu M) has shown significant cytotoxic activity against HepG-2 compared to cisplatin standard drug. The complexes also examined for their antimicrobial activity. The complex 2 exhibited good activity against B. subtilis (MIC: 13.60 mu g/mL), E. coli (MIC: 8.01 mu g/mL) and A. flavus (MIC = 15.60 mu g/mL), respectively, compared to reference drugs Streptomycin and Ketoconazole.