Phosphorene and Na-, Ca-, and Fe-doped phosphorene as candidates for delivery of mercaptopurine and fluorouracil antican
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ORIGINAL PAPER
Phosphorene and Na-, Ca-, and Fe-doped phosphorene as candidates for delivery of mercaptopurine and fluorouracil anticancer drugs Tahereh Mahboobi 1 & Mohammad Reza Zardoost 1 & Mohammad Reza Toosi 1 Received: 22 February 2020 / Accepted: 15 July 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract Phosphorene ability for delivery of mercaptopurine and fluorouracil was investigated by the density functional theory (DFT) method. However, the effects of Na, Ca, and Fe as dopants on phosphorene electronic properties such as HOMO and LUMO energies, density of states, chemical potential, electrophilicity index, softness, hardness, and its ability for drug delivery were studied. Natural bond orbital (NBO) analysis was performed. Our findings indicate that metallic dopants can improve the ability of phosphorene. Calcium-doped phosphorene has the greatest adsorption energy. Keywords Phosphorene . Mercaptopurine . Fluorouracil . DFT . Drug delivery
Introduction Cancer is one of the most deadly diseases. Therefore, finding a proper drug has a vital importance. Using anticancer drugs causes some unwanted side effects for patient. So, a lot of studies were conducted to find a proper drug carrier that releases the drug in target point to reduce the side effects. Application of nanocapsules, including lipid and polymer, for the treatment of cancer cells, failed because of their ability to release the drug [1–5]. So, it is essential to develop a highly effective anticancer medicine strategy. Among the methods, new medical applications of nanoscience, such as nano-drugs and nanocarriers, have great attentions [6–8]. On the other hand, in recent years, the two-dimensional (2D) materials, such as graphene [9], silicene [10], germanene [11], and boron-nitride (h- BN) [12], have attracted a lot of attention because of their specified and unique physical and chemical properties. Another 2D nanomaterial, the few-layer black phosphorus (phosphorene), has been successfully made that speedily attracted much attention for its applications in optoelectronics, energy storage, and biomedicine [13–17]. Black phosphorus (BP) was discovered nearly 100 years ago
* Mohammad Reza Zardoost [email protected] 1
Department of Chemistry, Islamic Azad University, Qaemshahr Branch, Qaemshahr, Iran
during the process of conversion of white phosphorus to red phosphorus at high pressure and temperature [18]. Subsequently, Hultgren et al. by X-ray diffraction showed that BP has a three-dimensional geometric arrangement and a stable thermodynamic allotrope of phosphorus [19]. The sp3 hybridization of phosphorus atoms in phosphorene creates a triangular pyramid structure with a two-layer configuration along the zigzag direction. In BP, the band gap can be changed from 1.51 eV of a monolayer to 0.59 eV of a five-layer [20, 21]. BP has a larger surface area to volume than graphene due to its lattice configuration, which can increase the drug loading capacity. Phosphorene nanosheet can be used in the delivery system f
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