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Fulltext Molecular Docking and Molecular Dynamics Simulation of Zn(II) Proline-Cysteine-Dithiocarbamate, Zn(II) Proline-Cysteine-Proline-Dithiocarbamate, and Zn(II) Arginine-Cysteine-Dithiocarbamate as Anticancer Agents against a DNA Target

Irfandi R, Raya I, Fudholi A, Ahmad A, Muharram M, Luthfiana D, et al.

Asian Pac J Cancer Prev, 2026 Oct 01;27(10):3689-3697.
PMID: 42935060 DOI: 10.31557/APJCP.2026.27.10.3689

BACKGROUND: Cancer treatment has long relied on chemotherapy agents such as cisplatin, but their side effects and the development of resistance have spurred the search for alternative drugs.
OBJECTIVE: This study explores the potential of Zn(II)-based complexes, namely ZnProCysDTC, ZnProCysProDTC, and ZnArgCysDTC, as DNA-targeting anticancer agents.
METHODS: Molecular docking and molecular dynamics simulations were employed to assess the binding stability and structural effects of these complexes on DNA.
RESULTS: The results revealed that ZnArgCysDTC showed the most significant interaction with DNA, exhibiting high RMSD, binding energy, and hydrogen-bonding stability. ZnProCysProDTC and ZnProCysDTC also demonstrated strong binding, but with weaker stability than ZnArgCysDTC. The findings suggest that ZnArgCysDTC holds promise as an alternative to cisplatin, offering similar or superior DNA-binding potential with potentially fewer side effects.
CONCLUSION: This study provides valuable insights into the design of Zn(II)-based compounds for anticancer therapy and underscores the need for further optimization. Future research should focus on enhancing the stability and therapeutic efficacy of these complexes to develop safer and more effective cancer treatments.
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.

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