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Design anticancer potential of Zn(II)isoleucinedithiocarbamate complex on MCF-7 cell lines: synthesis, characterization, molecular docking, molecular dynamic, ADMET, and in-vitro studies

Irfandi R, Raya I, Ahmad A, Fudholi A, Riswandi, Santi S, et al.

Mol Divers, 2024 Oct;28(5):3199-3214.
PMID: 37884781 DOI: 10.1007/s11030-023-10747-y

Cisplatin is a cancer medication widely used today, but it still poses some problems due to its toxic properties in the body. To overcome this issue, a new complex has been developed as a potential anticancer drug prospect by minimizing its toxic consequences. A novel Zn(II)IleDTC complex containing isoleucine dithiocarbamate ligands has been produced and analyzed using a range of analytical and spectroscopic methods. The Zn(II) IleDTC complex were characterized using various methods, including UV-Vis spectroscopy, FT-IR, determination of melting point, conductivity, and HOMO-LUMO analysis. Furthermore, computational NMR spectrum analysis was conducted in this study. Molecular docking studies was conducted to evaluate the potential of Zn(II) isoleucine dithiocarbamate as an HIF1 inhibitor. The results showed that the Zn complex exhibited a good docking score of -6.6 and formed hydrogen bonds with ARG 17, VAL264, and GLU15, alkyl bonds with TRP27 and LEU32, and Pi-Alkyl bonds with PRO41 and ARG44. This suggests that the Zn(II) isoleucine dithiocarbamate complex could be a promising candidate for cancer treatment with potential HIF1 inhibition properties. To assess the dynamic stability and efficacy of protein-ligand interactions over time, molecular dynamics simulations was conducted for both individual proteins and protein complexes. The cytotoxicity evaluation of Zn(II) isoleucine dithiocarbamate against MCF-7 cells obtained an IC50 value of 362.70 µg/mL indicating moderate cytotoxicity and morphological changes of cancer cells causing cancer cells to undergo apoptosis. The Zn(II) isoleucine dithiocarbamate complex may have promising potential as an anticancer compound due to its significant inhibitory effect on the breast cancer cell line (MCF7). According to the ADMET study, the complex exhibits drug-like characteristics with low toxicity, further supporting its potential as a viable drug candidate.
Fulltext Breast Cancer Therapy: Network Pharmacology of Several New Dithiocarbamate Complexes to Reveal Significant Target Proteins

Irfandi R, Raya I, Pratiwi DE, Ahmad A, Fudholi A, Kusuma WA, et al.

Asian Pac J Cancer Prev, 2026 Jun 01;27(6):2065-2077.
PMID: 42345153 DOI: 10.31557/APJCP.2026.27.6.2065

PURPOSE: This study aims to identify key molecular targets and pathways of newly designed metal-dithiocarbamate peptide complexes in breast cancer using a network pharmacology approach, addressing the limited understanding of their systems-level mechanisms of action.
METHODS: Fifteen essential metal dithiocarbamate complexes were evaluated using ADMET profiling and network pharmacology analysis. Potential protein targets were predicted using the SwissTargetPrediction and SuperPred databases, followed by protein-protein interaction (PPI) analysis via STRING and topological analysis using Cytoscape.
RESULTS: A total of 502 potential targets were identified, of which 21 hub proteins were extracted through network clustering. Topological analysis revealed CDK1, CCNA2, CCNB1, and CCNB2 as key hub genes with the highest degree (≥20), betweenness, and closeness centrality values. KEGG enrichment analysis indicated that these targets were primarily involved in cell cycle regulation, cellular senescence, and p53 signaling pathway.
CONCLUSION: This study provides a system-level perspective on the potential anticancer mechanisms of metal-dithiocarbamate complexes in breast cancer. Although the findings are predictive and computational, they highlight promising molecular targets that warrant further experimental validation.

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