Comparison of the toxicity of Doxorubicin in water and natural deep eutectic solvents based on choline chloride by molecular dynamics simulation

Doxorubicin (DOX) is a widely used anticancer drug for treating various types of cancer likebladder, stomach, breast, thyroid, ovaries, etc. However, it is associated with significant side effects,particularly dose-dependent cardiotoxicity [۱]. In recent times, natural deep eutectic solvents (NDES)have emerged as a viable alternative to minimize toxicity and enhance drug delivery efficiency andpharmaceutical activity of drugs [۲]. Therefore, the objective of this study is to investigate the impactof choline chloride-based natural deep eutectic solvents on the solubility of DOX drugs using moleculardynamics simulation. The simulation results, including energy, hydrogen bond interactions, andaggregation of the drug, indicate that these solvents can potentially reduce the toxicity of DOX drugcompared to water solvent.

کلیدواژه ها:

Molecular dynamic simulation ، Doxorubicin ، Toxicity ، Natural deep eutectic solvents