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

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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 dnorm map are related to the short O···H, N···H, C···H, and C···O contacts. 1 and 2 have promising antibacterial and antifungal activities against P.vulgaris (MIC = 2.5 μg/mL) and A. fumigatus (2.5 μg/mL), respectively exceeding the medications gentamycin (MIC= 5.0 μg/mL) and ketoconazole (5 μg/mL) as positive controls, respectively. In addition, 1 is better anticancer agent against HCT-116 (IC50 = 2.44±0.32 µg/mL) and A-549 (3.88±0.38 µg/mL) cell lines compared to the Ni(II) analogue (3.54±0.39 and 6.37±0.54 µg/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 µg/mL). The selectivity indices of 1 and 2 are exceeding unity indicating their availability for use as anticancer therapeutic agents.