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

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.

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