Boroushaki Tahereh, Ganjali Koli Mokhtar, Eshaghi Malekshah Rahime, Dekamin Mohammad G
Pharmaceutical and Heterocyclic Compounds Research Laboratory, Department of Chemistry, Iran University of Science and Technology Tehran 16846-13114 Iran
Department of Chemistry, University of Kurdistan Sanandaj Iran.
RSC Adv. 2023 Nov 1;13(45):31897-31907. doi: 10.1039/d3ra05587f. eCollection 2023 Oct 26.
The computational analysis of drug release from metal-organic frameworks (MOFs), specifically UiO-66, is the primary focus of this research. MOFs are recognized as nanocarriers due to their crystalline structure, porosity, and potential for added functionalities. The research examines the release patterns of three drugs: temozolomide, alendronate, and 5-fluorouracil, assessing various factors such as the drugs' distance from the UiO-66 centers, the interaction of drug functional groups with Zr metal ions, and the drug density throughout the nanocarrier. Findings reveal that 5-fluorouracil is located furthest from the UiO-66 center and exhibits the highest positive energy compared to the other drugs. Alendronate's density is observed to shift to the carrier surface, while 5-fluorouracil's density significantly decreases within the system. The drug density diminishes as the distance from the UiO-66 center of mass increases, suggesting a stronger positive interaction between the drugs and the nanocarrier. Moreover, Monte Carlo calculations were employed to load drugs onto the UiO-66 surface, leading to a substantial release of 5-fluorouracil from UiO-66. Quantum and Monte Carlo adsorption localization calculations were also conducted to gather data on the compounds' energy and geometry. This research underscores the potential of MOFs as nanocarriers for drug delivery and highlights the crucial role of temperature in regulating drug release from UiO-66. It provides insights into the complex dynamics of drug release and the factors influencing it, thereby emphasizing the promise of UiO-66 as a viable candidate for drug delivery. This work contributes to our understanding of UiO-66's role and sets the stage for improved performance optimization in the cancer treatment.
本研究的主要重点是对金属有机框架（MOF），特别是UiO-66的药物释放进行计算分析。由于其晶体结构、孔隙率和添加功能的潜力，MOF被认为是纳米载体。该研究考察了三种药物的释放模式：替莫唑胺、阿仑膦酸盐和5-氟尿嘧啶，评估了各种因素，如药物与UiO-66中心的距离、药物官能团与Zr金属离子的相互作用以及整个纳米载体内的药物密度。研究结果表明，5-氟尿嘧啶距离UiO-66中心最远，与其他药物相比表现出最高的正能量。观察到阿仑膦酸盐的密度转移到载体表面，而5-氟尿嘧啶的密度在系统内显著降低。药物密度随着与UiO-66质心距离的增加而减小，这表明药物与纳米载体之间存在更强的正相互作用。此外，采用蒙特卡罗计算将药物负载到UiO-66表面，导致5-氟尿嘧啶从UiO-66大量释放。还进行了量子和蒙特卡罗吸附定位计算，以收集有关化合物能量和几何结构的数据。这项研究强调了MOF作为药物递送纳米载体的潜力，并突出了温度在调节UiO-66药物释放中的关键作用。它提供了对药物释放复杂动力学及其影响因素的见解，从而强调了UiO-66作为药物递送可行候选者的前景。这项工作有助于我们理解UiO-66的作用，并为癌症治疗中性能的改进优化奠定基础。
