Design Anticancer Potential of Zn(II)Isoleucinedithiocarbamate Complex on MCF-7 Cell Lines: Synthesis, Characterization, Molecular Docking, Molecular Dynamic, ADMET, and In-Vitro Studies a)Doctoral Program, Department of Chemistry, Faculty of Mathematics, and Natural Science, Hasanuddin University, Makassar 90245, Indonesia Abstract Cisplatin which is commonly used today as a cancer drug, still leaves some problems such as showing toxic properties in the body. New complex has been designed as a potential anticancer drug candidate by minimizing its toxic properties to the body. The complex synthesis method was carried out in situ by mixing the ingredients in one step, namely ZnCl2 and isoleucineditiocarbamate in a ratio of 3:5 mmol. The Zn complexes were characterized by UV Vis spectroscopy, FTIR, determination of melting point, conductivity, and HOMO LUMO were studied. Computational NMR spectrum analysis was performed. Molecular docking results of Zn Isoleucinedithiocarbamate against HIF1 showed that the Zn complex was a good HIF1 inhibitor by showing a docking score of 6.6, having hydrogen bonds with ARG 17, VAL264 and GLU15. Also having alkyl bonds with TRP27 ans LEU32, and Pi-Alkyl bonds with PRO41 and ARG44. The mechanism of action of the active representative compounds was identified by molecular dynamics simulation. Anticancer potency of Zn isoleucinedithiocarbamate against MCF7 cells at an IC50 value of 362.70 gmL showed changes in cancer cell morphology. Zn(II) Isoleucineedithiocarbamate complex has potential as an anticancer compound because it has a significant inhibitory effect on breast cancer cells (MCF7). Based on the study ADMET has characteristics like a good drug with lower toxicity. Keywords: Dithiocarbamate, Zn(II), Isoleucine, In-vitro, ADMET, cancer Topic: Inorganic Chemistry |
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