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.

由于原位凝胶化，可注射的水凝胶药物载体具有优于其他递送系统的优点。原子模拟有助于研究考虑组分之间相互作用的药物输送系统（DDS）的结构与性能之间的关系，本研究着重于此。壳聚糖水凝胶网络是使用三种不同的交联剂构建的，并用水浸泡，然后应用热循环来估算临界温度。随后，将三种不同的药物分子分别纳入模型中，并通过分析从规范集合进行的模拟获得的药物分子的轨迹来观察分布，因为分布会影响药物释放。之后，一种与癌症有关的蛋白质被添加到超级细胞中，并且在蛋白质分子存在的情况下观察到药物的扩散。就药物分子在九个不同系统中的扩散性而言，本研究建议使用由药物分子和不同交联的水凝胶组成的更好的系统。