The adsorption mechanism of Flutamide (FLU) anticancer drug on the surface of two-dimensional (2D) drug-delivery materials is studied in the gas phase and water media. In this study, we carried out density functional theory (DFT) calculation to survey the potential application of pristine graphene (GNs), hexagonal boron nitride (h-BN), and boron carbide (BC3) sheets as a substrate to carry and deliver drug molecule. The structural and electronic properties and also the adsorption energies of designed complexes are assessed. All adsorption and solvation energies are negative values that declare that all examined structures can be reliable and the synergistic effects of the targeted molecule with the selected nanosheets are a spontaneous process. Optimized structures suggest that the most favorable adsorption site of FLU on the surface of the selected nanosheets is the parallel mode. By means of an AIM analysis, we receive the main and essential parameters such as the positive and negative measurements of Laplacian and total electron energy density properties, respectively, indicating that the nature of interaction in desired complexes is partially covalent. According to the NBO results, in the FLU/GNs and FLU/h-BN complexes, the charges are transferred from the GNs and h-BN nanosheets to the Flutamide molecule, while in the FLU/BC3 complexes, charge transfer occurs from the drug molecule to the BC3 sheet. To have a better chemically view of the reactions and stability of the obtained complexes, quantum molecular descriptors are calculated. It appears that the considered nanosheets can be employed as delivery systems for the drug to transfer FLU drug in the biological environment. Compared with selected nanosheets, BC3 nanosheet could be a more suitable candidate for delivering FLU drug within the biological systems.

在气相和水介质中研究了氟他胺 (FLU) 抗癌药物在二维 (2D) 给药材料表面的吸附机制。在这项研究中，我们进行了密度泛函理论 (DFT) 计算，以调查原始石墨烯 (GNs)、六方氮化硼 (h-BN) 和碳化硼 (BC3) 片材作为承载和输送药物的基材的潜在应用分子。评估了设计复合物的结构和电子特性以及吸附能。所有吸附能和溶剂化能都是负值，表明所有检查的结构都是可靠的，并且协同效应 目标分子与选定的纳米片的分离是一个自发的过程。优化的结构表明，FLU 在所选纳米片表面上最有利的吸附位点是平行模式。通过 AIM 分析，我们分别收到了主要和基本参数，例如拉普拉斯算子和总电子能量密度特性的正负测量，表明所需复合物中相互作用的性质是部分共价的。根据 NBO 结果，在 FLU/GNs 和 FLU/h-BN 复合物中，电荷从 GNs 和 h-BN 纳米片转移到氟他胺分子，而在 FLU/BC3 复合物中，电荷发生从药物转移分子到 BC3 表。为了更好地了解所得配合物的反应和稳定性，计算量子分子描述符。似乎所考虑的纳米片可以用作药物的递送系统，以在生物环境中转移 FLU 药物。与选定的纳米片相比，BC3 纳米片可能是更适合在生物系统内递送 FLU 药物的候选者。