Design, structural inspection of some new metal chelates based on benzothiazol- pyrimidin-2-ylidene ligand: Biomedical studies and molecular docking approach

Abstract

The reaction of BSP benzothiazol-2-yl-(4,6 -dimethyl-1H-pyrimidin-2-ylidene)-amine with Fe3+, Ni2+ and Pd2+ resulted into three novel complexes. The ligand and metal complexes' structural details were revealed by M.P, IR, 1H NMR, 13C NMR, electronic spectra, CHN analysis, Mass spectra, TGA, magnetic susceptibility, as well as theoretical calculations have been performed at DFT level of theory using B3LYP functional and 6-31G (d, p) as a basis set. The DFT calculations' recommended structures and the observations from experiments match well. Using the information gathered, the complexes accommodated the molecular formulae; ([Fe(BSP)2(NO3)2](NO3).(H2O)), ([Ni(BSP)2(NO3)2].(H2O)) and ([Pd(BSP)(OCOCH3)2].(H2O)2) respectively. The produced compounds' in vitro antibacterial activities were assessed in comparison to various bacterial and fungi's stains by disc diffusion method in agar solution. The finding reflects that the metal complexes especially BSPPd complex much helpful antimicrobial initiatives towards S. marcescence and G. candidum contrasted to the other microbes. The compounds' antioxidant characteristics were assessed in order to assess their capacity to scavenge free radicals. Additionally, the compound's in vitro cytotoxicity towards MCF-7, HCT-116 and HepG-2 cell lines was adjudicated and it was discovered that there was an enhanced expression, which effectively destroyed cancer cells even at low levels. The geometry of BSP before and after docking was also compared displaying, suggesting fascinating further investigation.