Effect of crosslinking agents on drug distribution in chitosan hydrogel for targeted drug delivery to treat cancer

Due to in-situ gelation, an injectable hydrogel drug carrier has advantages over other delivery systems. Atomic simulations help to study the structure-performance relationship of drug delivery systems (DDS) considering the interaction between components, which is focused in this study. Chitosan hydrogel network is constructed using three different crosslinking agents, soaked with water, and thermal cycles are applied to estimate the critical temperatures. Subsequently, three different drug molecules are incorporated into the models separately and the distributions are observed by analyzing the trajectories of the drug molecules obtained from the simulations performed with canonical ensembles, as the distributions will affect the drug discharge. Afterward, a protein - associated with cancer is added to the supercell and the diffusion of the drug is observed in the presence of protein molecules. A better system consisting of the drug molecules and differently cross-linked hydrogels is recommended in this study in terms of the diffusivity of the drug molecules out of nine distinct systems.