Department of Chemistry, University of Birjand, Birjand, Iran.
Sci Rep. 2022 Nov 9;12(1):19046. doi: 10.1038/s41598-022-21619-0.
Nowadays, nanomaterials are increasingly being used as drug carriers in the treatment of different types of cancers. As a result, these applications make them attractive to researchers dealing with diagnosis and biomarkers discovery of the disease. In this study, the adsorption behavior of gemcitabine (GMC) on graphene nanosheet (GNS), in the presence and absence of Poly (L-histidine) (PLH) polymer is discussed using molecular dynamics (MD) simulation. The MD results revealed an increase in the efficiency and targeting of the drug when the polymer is covalently attached to the graphene substrate. In addition, the metadynamics simulation to investigate the effects of PLH on the adsorption capacity of the GNS, and explore the adsorption/desorption process of GMC on pristine and PLH- grafted GNS is performed. The metadynamics calculations showed that the amount of free energy of the drug in acidic conditions is higher (- 281.26 kJ/mol) than the free energy in neutral conditions (- 346.24 kJ/mol). Consequently, the PLH polymer may not only help drug adsorption but can also help in drug desorption in lower pH environments. Based on these findings, it can be said that covalent polymer bonding not only can help in the formation of a targeted drug delivery system but also can increase the adsorption capacity of the substrate.
如今，纳米材料越来越多地被用作治疗不同类型癌症的药物载体。因此，这些应用使它们对从事疾病诊断和生物标志物发现的研究人员具有吸引力。在这项研究中，使用分子动力学（MD）模拟讨论了在存在和不存在聚（L-组氨酸）（PLH）聚合物的情况下，盐酸吉西他滨（GMC）在石墨烯纳米片（GNS）上的吸附行为。MD 结果表明，当聚合物通过共价键连接到石墨烯基底时，药物的效率和靶向性提高。此外，还进行了元动力学模拟，以研究 PLH 对 GNS 吸附能力的影响，并探索 GMC 在原始和 PLH 接枝 GNS 上的吸附/解吸过程。元动力学计算表明，在酸性条件下药物的自由能（-281.26 kJ/mol）高于中性条件下的自由能（-346.24 kJ/mol）。因此，PLH 聚合物不仅可以帮助药物吸附，还可以帮助在较低 pH 环境中药物解吸。基于这些发现，可以说共价聚合物键合不仅可以帮助形成靶向药物递送系统，还可以提高基底的吸附能力。
