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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


Author: Himabindu Mekala , Rambabu Palabindela , Prabhakar Myadaraveni , Devendar Banothu , Gangalla Ravi , and Mamatha Kasula
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Abstract

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.

Keywords: Thiosemicarbazide, Metal complexes, Anti-cancer activity, Anti-bacterial activity, EGFR, Molecular docking






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