Flutamide drug interaction studies on graphdiyne nanotube - A first-principles study

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.