Department of Physics, Faculty of Science, Qom University of Technology, Qom, Iran.
Faculty of Physics, University of Kashan, Kashan, Iran.
J Biomol Struct Dyn. 2021 May;39(8):2798-2805. doi: 10.1080/07391102.2020.1754915. Epub 2020 Apr 21.
In this paper, the magnetite FeO surface was studied as a drug delivery system for the two commercially famous cancer treatment drugs, including Cisplatin and Mercaptopurine, using the density functional theory (DFT) computations. Adsorption properties, magnetic and electronic properties were calculated. Results indicate that the adsorptions are thermodynamically favorable and binding energies were decreased by increasing the concentration of the ligands adsorption on the FeO surface. Our spin-polarized calculations determine that the magnetization of all systems is greater than the pristine magnetite FeO surface witch is vital for drug delivery and magnetic hyperthermia. This study provides a deep understanding of the interaction mechanism at the atomistic scale and proposed that magnetite FeO could be employed as an efficient drug carrier.Communicated by Ramaswamy H. Sarma.
本文使用密度泛函理论（DFT）计算研究了磁铁矿 FeO 表面作为两种商业上著名的癌症治疗药物（顺铂和巯基嘌呤）的药物输送系统。计算了吸附特性、磁性和电子性质。结果表明，吸附是热力学有利的，并且随着配体在 FeO 表面上吸附浓度的增加，结合能降低。我们的自旋极化计算确定，所有系统的磁化强度都大于原始磁铁矿 FeO 表面，这对于药物输送和磁热疗至关重要。这项研究提供了对原子尺度相互作用机制的深入了解，并提出磁铁矿 FeO 可以用作有效的药物载体。由 Ramaswamy H. Sarma 传达。
