Structural, spectral characterization and molecular docking analyses of mer-ruthenium (II) complexes containing the bidentate chelating ligands

In this study, we analyzed some monofunctional Ru (II) complexes containing chlorine, bromine and fluorine atoms around the central atom. The best calculation level among HF, B3LYP and M062X methods for [Ru (Cl-Ph-tpy)(NN)X]+ (X = F, Cl, Br) was determined in the light of Benchmark analysis and according to this analysis results, the best level is shown as B3LYP-LANL2DZ/6-31G(d). In addition to this, the spectroscopic data (IR, NMR and UV–Vis) were also obtained in agreement with experimental results. The tendency of anticancer activity and structural activity relationship (SAR) parameters are predicted with some quantum chemical methods. Surface and contour diagrams, as well as electron densities on mentioned complexes were interpreted through theoretically obtained results. Finally, the anticancer activity tendency of the relevant complexes on the human cervical carcinoma cell line (ID: 1 M17) is supported by molecular docking calculations. [Display omitted] •Monofunctional Ru(II) complexes were analyzed by computational chemistry methods.•The benchmark analyses were performed and B3LYP-LANL2DZ/6-31G(d) level was found as the best one.•Structural and spectral characterizations were completed.•Anticancer properties of Ru(II) complexes were investigated against human cercival carcinoma cell.