Synergistic broad-spectrum bioactivity of some multifunctional novel Anil metal chelates: Design, synthesise, nonlinear optical properties, and biomedical applications supported by DFT and molecular docking insights

Abstract

Novel tetra-dentate BSAB imine ligand and its Fe(III), Cu(II), Zn(II), and Ru(III) chelates were synthesised. Elemental analysis (CHN), conductivity, electromagnetic susceptibility, spectroscopy (IR, nuclear magnetic resonance (masses spectrometer), ultraviolet-visible spectra studies, and theoretical investigations were employed to ascertain structural formulas of the ligand's and its synthesized chelates. The metal chelates of Fe(III), Cu(II), Zn(II), and Ru(III) showed an octahedral geometry with NNOO coordination mode of its BSAB ligand. Stoichiometry determination in solution using Job’s method reveals that 1:1 metal-to-ligand ratio in these formations. The complexes under investigation are stable throughout a broad pH range, usually around 4 and pH = 10, according to the pH profile. The B3LYP level, B3LYP/6-311G(d,p) level for the free ligand (BSAB), and B3LYP/6–311G(d,p)-LANL2DZ functional level for the solid chelates of Cu, Fe, Ru, and Zn were used in density functional theory (DFT) calculations. The results showed that the DFT calculations were consistent with the experimental ones. The study scrutinized the nonlinear optical characteristics of the synthesized materials to uncover and enhance their exceptional optical properties. The antimicrobial efficacy of these compounds was empirically validated through the implementation of the agar well diffusion technique, showcasing their potency. Moreover, hepatic cellular carcinoma cells, breast carcinoma cells, and colon cancer cells were used to test the in vitro anticancer properties of the BSAB ligand and its complexes. Considering the IC50 values, the order of effectiveness was fond as follows: BSAB < BSABFe < BSABZn < BSABCu < BSABRu, across the MCF-7 (breast cancer), Hep-G2 (hepatocellular carcinoma), and HCT-116 (colon cancer) cell lines. Additionally, the compounds' capacity to inhibit the radical DPPH was investigated. Furthermore, molecular landing models were run to ascertain whether the generated compounds were bound to the particular protein-bound locations.