Innovation of Fe(III), Ni(II), and Pd(II) complexes derived from benzothiazole imidazolidin‐4‐ol ligand: Geometrical elucidation, theoretical calculation, and pharmaceutical studies

The synthesis of a simple, highly tunable, and effective BSI ligand, 2-(benzothiazol-2-ylimino)-2,3-dihydro-1H-imidazol-4-ol, was presented. Three new coordinating substances ligand were synthesized. Various spectroscopic analytical methods, including 1H NMR 13C NMR, infrared (IR), ultraviolet–visible (UV-vis), thermal conduction, measures magnetism, used to clarify the structures these compounds. A further examination compounds revealed an octahedral-coordinating environment surrounding Fe3+ ion, ([Fe(BSI)2(NO3)2](NO3·0.5H2O)) Ni2+, ([Ni(BSI)2(NO3)2](H2O)2) cations distorted square planner Pd2+, ([Pd(BSI)(COOCH3)2]H2O) cation. under investigation linked through nitrogen thiazole ring NH imidazole ring. formed complexes' deterioration behavior investigated. Calculated kinetic data for examined various phases supported their endothermic character. Using Gaussian 09 software at B3LYP/LANL2DZ level, equilibrium geometry ligands coordination complex has been studied by calculations using density functional theory (DFT). suggested DFT calculation are in good agreement with experimental data. antibacterial effectiveness molecules against different types bacteria fungus reveals that BSIPd (MIC = 2.25–4.75 μg/mL) greatest activity is most comparable standard. newly synthesized also tested several cell lines MTT assay. results given as IC50 value, where Pd(II) values show potential anticancer properties compound. Moreover, inspected complexes showed significant growth inhibition (IC50 6.79–9.05 μg/mL), even higher than standard drugs; cisplatin 18 versus breast carcinoma cells. This intriguing finding verified Swiss-ADME pharmacophore query calculations. In accordance actual findings, silico free ligand's low increased when it complexed metal ions.