Effect of Chitosan Coating on Drug Carrier Capacity of Metal-organic Framework MIL-100(Fe) Contained Cyclophosphamide

Among the various investigated drug carriers, metal-organic frameworks (MOFs) have recently gained attention due to their ability to adsorb different drugs and compatibility with various surface modification strategies. In this study, molecular dynamic simulation was conducted to assess the effect of chitosan on the loading of cyclophosphamide into MIL-100(Fe).

The simulations provided insights into atomic interactions by determining the coefficient of diffusion as mean squared displacement (MSD), resulting in values of 1.35 and 1.25 before and after chitosan coating, respectively. Experimental analysis of the chitosan- coated MIL-100(Fe) containing cyclophosphamide (MIL-100(Fe)/CS/CP) was performed using SEM, FTIR, BET, DLS, and powder X-ray diffraction. The drug loading and release processes were evaluated using UV-spectroscopy.

In vivo-in vitro studies were carried out to assess the performance of the system. The drug loading in chitosan-coated MIL-100(Fe) showed a significant increase compared to uncoated MIL-100(Fe), with payloads of 32% and 26.41%, respectively.

DLS analysis revealed that the presence of chitosan increased the particle size of MIL-100(Fe) from 381 to 463 nm and altered the zeta potential from 18 to -17 mV. The toxic impact of MIL-100(Fe)/CS/CP was evaluated on MCF-7 cells (human breast cancer cells) through in vivo experimental analysis. In vivo images and H&E analysis demonstrated the inhibitory effects of MIL-100(Fe)/CS/CP on tumor cells. Additionally, the drug loading of MIL-100(Fe) particles and MIL-100(Fe)/CS was simulated using the molecular dynamics software LAAMPS, providing further insights into the system's behavior and performance.