Synthesis, Characterization, Biocidal and Molecular Docking Profiles of Zn(II) Complex Derived from Schiff Base Ligands

Ligand, oroaniline were combined to synthesize Zn(II) complex. Characterization was performed through determining parameters such as melting point, solubility, molar conductivity, electronic and FTIR spectra studies, thermal analysis, scanning electron microscopy (SEM), profiled for their biocidal effects, and performed docking calculations to determine protein binding ability of the metal complex. Results of melting points was in the range of 188 – 194°C, indicating thermal stability, their insoluble nature in polar solvents and narrow range of conductivity indices (5.6 – 18 Ω/cm<sup>-2</sup>) highlights their non-electrolytic nature in solutions. Comparing the UV-Vis spectra of the compounds revealed major shifts which were backed up by the FTIR spectra. This confirmed coordination through nitrogen and oxygen donor atoms of the ligands. The thermal results of the ligands revealed good stability with multiple non-spontaneous decomposition steps evident from the energy of activation data. The enhanced biocidal effect of the complex in comparison with the ligand confirms chelation with increased rigid structure. Molecular docking analysis of the metal complex gave binding affinity score of -172.67 in comparison with chloroquine as the reference antimalarial medication with score of -120.36. The result indicate stronger binding interaction with the target protein. The biological function and binding interaction of the Schiff base Zn(II) complex are essential for its application as biocidal agent in therapy upon optimization and functionalization.