A Study of Temperature Effects on Cisplatin Capsulation Process in Various Zeolitic Imidazolate Frameworks: Molecular Dynamics Simulation

In the present Molecular Dynamics (MD) simulations, the cisplatin capsulation process inside ZIF-7, ZIF-8, and ZIF-9 matrices is described at various temperatures (T=250-350 K). The ZIF-based matrices behavior for drug capsulation, was studied in terms of temperature, potential energy, diffusion coefficient, interaction energy, adsorption capacity, and volume of capsulated drug calculations. MD simulation results showed that the temperature and potential energy of various structures converged to a finite value after t=5 ns. Furthermore, our calculations showed that the diffusion coefficient/ atomic interaction/ adsorption capacity of cisplatin in various ZIF matrices reach to a constant value after t=5 ns. It was found that, temperature is an important parameter in capsulation process and by increasing this parameter from 250 to 350 K, the adsorption capacity of cisplatin in ZIF matrices was raised from 3.36 mmol/g to 3.97 mmol/g, respectively. This atomic evolution occurred in the ZIF-8 matrix more intensely than ZIF-7 and ZIF-9 matrices.