# 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.

URL kanonis: https://discover.unhas.ac.id/publications/pub_scopus_105054555722
Jurnal / Konferensi: Asian Pacific Journal of Cancer Prevention
Tahun terbit: 2026
DOI: https://doi.org/10.31557/APJCP.2026.27.10.3689
ISSN: 15137368
Kuartil SJR: Q3
Citations: 0

## Authors
- Irfandi R.

## Abstract
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.

## Keywords
- Molecular dynamics
- Docking (animal)
- Chemistry
- Computational biology
- Cancer therapy
- SAFER
- DNA
- Combinatorial chemistry
- Nanotechnology
- Molecular model
- Rational design
- Cancer chemotherapy
- Cancer cell
- Targeted therapy
- Cancer treatment
- Pharmacology
- Binding site
- Small molecule
- DNA damage
- Structure–activity relationship
- DNA Damage Repair
- Side effect (computer science)
- Cancer

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Sumber: Discover Unhas — RIMS Universitas Hasanuddin.
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