Sadeghi Maryam, Khoshnevisan Bahram
Faculty of Physics, University of Kashan Kashan Iran
RSC Adv. 2024 Jun 25;14(28):20300-20311. doi: 10.1039/d4ra02399d. eCollection 2024 Jun 18.
In this study, we modeled a drug delivery system consisting of TiC MXene nanosheets as a carrier and 5-fluorouracil (FU) as a selected drug molecule using density functional theory (DFT) computations. During the adsorption procedure, electronic, magnetic and structural properties were calculated. Our results showed that the adsorption of FU drugs on the TiC surface is thermodynamically favorable. Our spin-polarized calculations also determined that the magnetization of TiC after FU adsorption does not change significantly, which is an important factor for magnetic hyperthermia and drug delivery. In addition, our calculations indicate that in the slightly acidic environment of tumor tissue, FU could start to be released (by increasing distance from the MXene surface and then instability of the complex) from the TiC surface without any substantial change in the structural properties. This study could provide a deep understanding of the interaction mechanism of 2-dimensional (2D) MXene materials with drugs at the atomistic scale and have an important contribution to the discovery and application of novel 2D materials as drug delivery systems.
在本研究中，我们使用密度泛函理论（DFT）计算，构建了一种由TiC MXene纳米片作为载体和5-氟尿嘧啶（FU）作为选定药物分子组成的药物递送系统模型。在吸附过程中，计算了电子、磁性和结构性质。我们的结果表明，FU药物在TiC表面的吸附在热力学上是有利的。我们的自旋极化计算还确定，FU吸附后TiC的磁化强度没有显著变化，这是磁热疗和药物递送的一个重要因素。此外，我们的计算表明，在肿瘤组织的微酸性环境中，FU可以开始从TiC表面释放（通过增加与MXene表面的距离，然后复合物不稳定），而结构性质没有任何实质性变化。这项研究可以在原子尺度上深入理解二维（2D）MXene材料与药物的相互作用机制，并对新型2D材料作为药物递送系统的发现和应用做出重要贡献。
