Mlaouah Marwa, Tangour Bahoueddine, El Khalifi Mohammed, Gharbi Tijani, Picaud Fabien
Université de Carthage, Faculté des Sciences de Bizerte, 7021, Bizerte, Tunisia.
Université de Tunis El Manar, Unité de Recherche de Modélisation de Sciences Fondamentales et didactiques, Equipe de Chimie Théorique, El Manar 2, 2096, Tunis, Tunisia.
J Mol Model. 2018 Mar 22;24(4):102. doi: 10.1007/s00894-018-3627-6.
The efficient transport of a drug molecule until its target cell constitutes a significant challenge for delivery processes. To achieve such objectives, solid nanocapsules that protect the immune system during the transport should be developed and controlled at the nanoscale level. From this point of view, nanostructures based on graphene sheets could present some promising properties due to their ultimate size and dimension. In this work, we present theoretical results using DFT calculations, dealing with a graphene-based delivery system. Indeed, we demonstrate the stability of the gemcitabine anticancer molecule when it is encapsulated into two concave graphene sheets organized as a nest. Quantum calculations showed that the most stable state is located inside the nest, which is then formed by two layers distanced 6 Å from each other. For all the optimized systems, we focused on the dependence of the interaction energy on the molecule displacements during its entrance in the graphene nest and its exit from it. We also analyzed their consequence on the local morphological and electronic charge properties. Graphical Abstract Adsorption energy (in eV) of gemcitabine drug during its encapsulation inside the nest of grapheneand its release from it.
药物分子在抵达其靶细胞之前的高效运输对递送过程构成了重大挑战。为实现这一目标，应开发在纳米尺度上可控且能在运输过程中保护免疫系统的固体纳米胶囊。从这一角度来看，基于石墨烯片的纳米结构因其极限尺寸和维度可能呈现出一些有前景的特性。在这项工作中，我们展示了使用密度泛函理论（DFT）计算得到的理论结果，该计算涉及一种基于石墨烯的递送系统。实际上，我们证明了吉西他滨抗癌分子被封装在两个组织成巢状的凹形石墨烯片中时的稳定性。量子计算表明，最稳定的状态位于巢内，该巢由彼此相距6 Å的两层构成。对于所有优化后的系统，我们关注了相互作用能在分子进入石墨烯巢及其从巢中出来的过程中对分子位移的依赖性。我们还分析了它们对局部形态和电荷性质的影响。图形摘要 吉西他滨药物在被封装于石墨烯巢内及其从巢中释放过程中的吸附能（单位：电子伏特）
