Interaction of Imuran, Pentasa and Hyoscyamine drugs and solvent effects on graphdiyne nanotube as a drug delivery system - A DFT study

The capability of graphdiyne nanotube is valued as drug delivery system in the delivery of commercially known drugs namely, Imuran (Azathioprine), which aids in the cure of Crohn's disease and rheumatoid arthritis, Pentasa (Mesalazine) used to treat Crohn's and other inflammatory diseases, Hyoscyamine (Daturine) is used to control few of the Parkinson's disease symptoms. In the present work, density functional theory calculations are carried out and explored the most deciding parameter namely, Bader charge transfer, adsorption energy, band gap and average energy gap variation upon adsorption of the drugs on graphdiyne. Furthermore, the chemical potential, chemical hardness and electrophilicity of graphdiyne nanotube are also reported. The parameters mentioned above give a clear perception on the adsorption of the drugs on to the graphdiyne nanotube, and the most protuberant adsorption sites of drugs on graphdiyne nanotube are studied. Besides, it is recognized that the drug Pentasa is known to be adsorbed more followed by the drug Hyoscyamine and Imuran. The outcome of the proposed work suggested that the graphdiyne nanotube can be effectively utilized as a drug delivery system for the chronic disease drugs. (C) 2018 Elsevier B.V. All rights reserved.