MOLECULAR DOCKING INVESTIGATIONS OF THIOSEMICARBAZONE Cu(II) and Zn(II) METAL COMPLEXES AGAINST EGFR, HER2, AND IKK-β TARGET PROTEINS: SYNTHESIS, CHARACTERIZATION AND BIOLOGICAL SCREENING.

Cu(II) and Zn(II) complexes of Schiff bases produced from thiosemicarbazone with Anthracene, indole, pyrimidines, and chromones have been synthesized and physiochemically characterized. Among the synthesized ligands L1-L4, the first three ligands behave as uninegative bidentate ones towards Cu(II) and Zn(II) metals, whereas the L4 ligand behaves as a uninegative tridentate one. The structure and bonding properties of the complexes have been investigated using electronic and HRMS-spectral data. All the ligands and complexes were tested for their anti-cancer and anti-bacterial activities. Docking studies demonstrated that Cu(II) and Zn(II) complexes interacted favorably with the EGFR, HER2, and IKK-β receptors. [ABSTRACT FROM AUTHOR]