Decorate clinoptilolite zeolites framework as high-affinity carriers for doxorubicin: Insights from molecular dynamics and metadynamics simulation

چکیده مقاله

Zeolites, particularly clinoptilolite (CLI), are increasingly being explored for their potential as drug delivery systems due to their unique ion exchange properties, porous structure, and biocompatibility. In this study, we employ classical molecular dynamics (MD) and well-tempered metadynamics simulations to investigate the adsorption behavior of doxorubicin (DOX) on both undecorated and metal ion decorate clinoptilolite framework (CLIF) surfaces. Specifically, we examine the effects of decorating with metal ions (K+, Na+, Ca2+, Mg2+, and Zn2+) on the binding affinity and adsorption capacity of DOX at physiological conditions (310 K). Our simulations reveal that metal ions, particularly Potassium (K+), significantly enhance the adsorption of DOX by optimizing the interaction between the drug molecules and the clinoptilolite framework surface. The results show that Potassium decorated clinoptilolite framework (CLIF-K) exhibits the strongest binding affinity, with a free energy of approximately − 218 kJ/mol, driven by a combination of van der Waals and electrostatic interactions. This improvement in adsorption is further supported by structural stability analyses, hydrogen bond assessments, and solvent-accessible surface area (SASA) evaluations, all of which highlight the enhanced drug substrate interactions in the decorated systems. The CLIF-K system, with a SASA value of approximately 206 nm2, demonstrates superior drug adsorption compared to the undecorated CLI framework, which has a SASA value of ~230 nm2. These findings suggest that decorated clinoptilolite framework zeolites, particularly those with Potassium ions, hold great promise as efficient carriers for drug delivery applications. Our study provides a comprehensive theoretical framework for the design of optimized zeolite framework drug delivery platforms, advancing the potential use of clinoptilolite framework as a therapeutic carrier in the treatment of cancer.