Homoleptic Co(II) and Ni(II) complexes with promising anticancer and antimicrobial activities; Synthesis, X-ray structure, and DFT studies

The antimicrobial and anticancer potentials of the newly synthesized homoleptic [M(BPPT)(2)](ClO4)(2) complexes, where M = Co or Ni, were reported. Their molecular structure aspects were investigated with the aid of elemental analysis, FTIR spectra, and X-ray crystallography. The s-triazine functional ligand (BPPT) worked as a tridentate N-chelate. With two BPPT molecules in the coordination sphere, the Co(II) and Ni(II) are hexa-coordinated with distorted octahedral configuration. The important supramolecular structural aspects were investigated using Hirshfeld topology analysis. The red spots in the d(norm) map are related to the short O<middle dot><middle dot><middle dot>H, N<middle dot><middle dot><middle dot>H, C<middle dot><middle dot><middle dot>H, and C<middle dot><middle dot><middle dot>O contacts. 1 and 2 have promising antibacterial and antifungal activities against P.vulgaris (MIC = 2.5 mu g/mL) and A. fumigatus (2.5 mu g/mL), respectively exceeding the medications gentamycin (MIC= 5.0 mu g/mL) and ketoconazole (5 mu g/mL) as positive controls, respectively. In addition, 1 is better anticancer agent against HCT-116 (IC50 = 2.44 +/- 0.32 mu g/mL) and A-549 (3.88 +/- 0.38 mu g/mL) cell lines compared to the Ni(II) analogue (3.54 +/- 0.39 and 6.37 +/- 0.54 mu g/mL, respectively). Their cytotoxic activity exceeded the efficiency of cis-platin versus both carcinoma cells (HCT-116; 8.4 +/- 0.8 and A-549; 19.3 +/- 0.8 mu g/mL). The selectivity indices of 1 and 2 are exceeding unity indicating their availability for use as anticancer therapeutic agents.