Abstract:
Sulphadoxine is an antibacterial drug whose effectivity decreases with time due to the bacterial
resistance. Formation of Schiff base metal complexes is one of the solution as the chelating
structure of Schiff base ligand, containing N, S, and O donor atoms, increases the biological
activity. Therefore, in this study, Schiff base of Sulphadoxine and their metal complexes were
designed and optimized to minima using B3LYP/LANL2DZ level of Density Functional Theory
method. Frequency calculations were performed to validate the energy minimization of all the
optimized geometries. To compute the relative energies for the Metal-Schiff base complexes,
single point energies were performed in the gas as well as solvent phase using the same level of
DFT method. For characterization purpose, UV spectra, IR spectra and the DOS spectrum were
analyzed. According to the computed results, the Iron Schiff base metal complex was found to be
most stable complex among all the six metal ligand complexes that were studied. In future
perspectives, the iron Schiff based complex could be studied in the wet lab for deeper
understanding.
