We report graphdiyne nanotube (Gdn-NT) as a drug carrier for flutamide (FLU) drug to the infected target cell, which is used to cure prostate cancer. In the present research work, first-principles studies were carried out for exploring the charge transfer, band gap, adsorption energy, and average band gap changes; upon interaction of FLU on Gdn-NT. In particular, we studied the solvent effect upon FLU adsorbed Gdn-NT in the report. These important parameters provide the perception of the interaction of the FLU drug onto Gdn-NT, and the favorable interaction sites of FLU on Gdn-NT are also studied. The novel aspects of the proposed work are to study the structural stability of Gdn-NT and adsorption behavior of FLU onto Gdn-NT by increasing the tube diameter. The results of the study recommend the use of Gdn-NT as a drug-delivery vehicle for FLU drug.

我们报告graphdiyne纳米管（Gdn-NT）作为氟他胺（FLU）药物的药物载体到感染的靶细胞，用于治疗前列腺癌。在本研究工作中，进行了第一性原理研究，以探索电荷转移，带隙，吸附能和平均带隙变化。FLU在Gdn-NT上的相互作用。特别是，我们在报告中研究了溶剂对FLU吸附Gdn-NT的影响。这些重要参数提供了FLU药物与Gdn-NT相互作用的感知，并且还研究了FLU在Gdn-NT上的有利相互作用位点。拟议工作的新颖方面是通过增加管径来研究Gdn-NT的结构稳定性和FLU在Gdn-NT上的吸附行为。