| Summary: | Isatin and thiocarbohydrazide exhibit a broad spectrum of biological functions including antibacterial, antiviral, antioxidant and antimalarial activities. In this study, copper(II) and zinc(II) complexes derived from isatin thiocarbohydrazide were synthesized and assessed for their potential as antileukemia agents.1H and13C NMR, infrared spectroscopy, UV-Vis spectroscopy, thermal and elemental analysis were used to elucidate the structures of the synthesized compounds. The complexation was observed from the shifting frequencies of the v(C=N) and the appearance of new peaks assigned as v(M-N) and v(M-O) at 499 and 583-594 cm-1. The formation of the complexes is also supported by the d-d transition in UV-visible spectra. Using proper DFT functionals and basis sets, the optimized geometries and electronic energies of the complexes were ascertained. Theoretical simulations provide important insights into the stability and electrical structure of the complexes, assisting in understanding their potential biological actions. Cytotoxicity screening was conducted against the human leukemia K562 cell line and low activity was reported, thus indicating minimal toxic profile of the complexes. © 2023, Malaysian Society of Analytical Sciences. All rights reserved.
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