Kotzabasaki Marianna, Galdadas Ioannis, Tylianakis Emmanuel, Klontzas Emmanuel, Cournia Zoe, Froudakis George E
Department of Chemistry, University of Crete, Voutes, 71003, Heraklion, Greece.
J Mater Chem B. 2017 May 14;5(18):3277-3282. doi: 10.1039/c7tb00220c. Epub 2017 Apr 26.
A multiscale computational study is reported that investigates the microscopic behavior of the anti-cancer drug gemcitabine (GEM) stored in metal organic frameworks IRMOF-74-III and the functionalized OH-IRMOF-74-III. Accurate Quantum Mechanics calculations indicate that the GEM-MOF interaction energy in both host structures is suitable for drug adsorption and delivery with a slow release. Based on Grand-Canonical Monte Carlo simulations, the predicted maximum loading of GEM is three-fold greater than in lipid-coated mesoporous silica nanoparticles and similar to liposome nanocarriers. Finally, Molecular Dynamics simulations reveal slow diffusion of GEM inside the pores of both hosts, which is crucial for the controlled release of GEM. This work unravels the energetics and dynamics of GEM in MOFs and highlights the ability of the biocompatible (OH)-IRMOF-74-III to be used as a promising nano encapsulator for GEM delivery.
本文报道了一项多尺度计算研究，该研究调查了储存在金属有机框架IRMOF-74-III和功能化的OH-IRMOF-74-III中的抗癌药物吉西他滨（GEM）的微观行为。精确的量子力学计算表明，两种主体结构中的GEM-MOF相互作用能适合药物吸附和缓释递送。基于巨正则蒙特卡罗模拟，预测的GEM最大负载量比脂质包被介孔二氧化硅纳米颗粒高三倍，与脂质体纳米载体相似。最后，分子动力学模拟揭示了GEM在两种主体孔内的缓慢扩散，这对GEM的控释至关重要。这项工作揭示了GEM在金属有机框架中的能量学和动力学，并突出了生物相容性的（OH）-IRMOF-74-III作为GEM递送的有前景的纳米封装剂的能力。
