Computational study of Sulphadoxine based Schiff base and its metal complexes

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.