Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran.
Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran.
Mater Sci Eng C Mater Biol Appl. 2019 Apr;97:461-466. doi: 10.1016/j.msec.2018.12.068. Epub 2018 Dec 21.
Adsorption of 5-Fluorouracil and Thioguanine drugs into three Zeolitic Imidazolate Frameworks (ZIFs), (ZIF-1, ZIF-3 and ZIF-6) were studied in detail through Monte Carlo (MC) and Molecular Dynamics (MD) simulations. GCMC results showed that the adsorption capacity of 5-Fluorouracil on the studied ZIFs is slightly higher than those of Thioguanine. The order of adsorption capacities of the two studied drugs on ZIFs structures is ZIF-6 > ZIF-3 > ZIF-1, where ZIF-6 shows a higher adsorption capacity for both drugs than the two other ZIFs due to its larger pore volume. Also, the isosteric heats of adsorption of both drugs in ZIF-6 are greater than those of ZIF-3 and ZIF-1. The preferential adsorption sites of 5-Fluorouracil and Thioguanine in ZIF-1 and ZIF-6 are surrounding the cage II (4-membered Zn-imidazolate ring). Finally, the microscopic details of the adsorbates in the studied ZIFs are investigated through radial distribution functions (RDFs) for characteristic atoms of drugs and ZIFs. It was found that the studied drugs preferentially adsorb in the vicinity of the metal site of ZIFs.
通过蒙特卡罗（MC）和分子动力学（MD）模拟详细研究了三种沸石咪唑酯骨架（ZIF）（ZIF-1、ZIF-3 和 ZIF-6）对 5-氟尿嘧啶和硫鸟嘌呤药物的吸附。GCMC 结果表明，5-氟尿嘧啶在研究的 ZIF 上的吸附容量略高于硫鸟嘌呤。这两种研究药物在 ZIF 结构上的吸附容量顺序为 ZIF-6 > ZIF-3 > ZIF-1，其中 ZIF-6 由于其较大的孔体积，对两种药物都表现出更高的吸附容量。此外，两种药物在 ZIF-6 中的等吸附热大于 ZIF-3 和 ZIF-1。5-氟尿嘧啶和硫鸟嘌呤在 ZIF-1 和 ZIF-6 中的优先吸附位点是围绕笼 II（4 元 Zn-咪唑环）。最后，通过药物和 ZIF 特征原子的径向分布函数（RDF）研究了研究的 ZIF 中吸附物的微观细节。结果发现，研究的药物优先在 ZIF 的金属位点附近吸附。
