Molecular Modelling of Optical Biosensor Phosphorene-Thioguanine for Optimal Drug Delivery in Leukemia Treatment.

Abstract

Simple SummaryNanocarriers have been used to solve the problems associated with conventional antitumor drug delivery systems, including no specificity, severe side effects, burst release and damaging the normal cells. It improves the bioavailability and therapeutic efficiency of antitumor drugs, while providing preferential accumulation at the target site. Various 2D nanomaterials such as graphene, MoS2, and WSe2 have been used as nanocarrier. The recent discovery of phosphorene has introduced new possibilities in designing a sensible drug delivery system, due to low cytotoxicity, biocompatibility, high surface to volume ratio, which can increase its drug loading capacity. The biodegradation of phosphorene inside the human body produces non-toxic intermediates, like phosphate. Phosphate is necessary for the formation of bone and teeth. Phosphate is also used by the cell for energy, cell membranes, and DNA (deoxyribonucleic acid). Therefore, phosphorene nanocarrier is not harmful, especially for the treatment of cancer in vivo applications.Thioguanine is an anti-cancer drug used for the treatment of leukemia. However, thioguanine has weak aqueous solubility and low biocompatibility, which limits its performance in the treatment of cancer. In the present work, these inadequacies were targeted using density functional theory-based simulations. Three stable configurations were obtained for the adsorption of thioguanine molecules on the phosphorene surface, with adsorption energies in the range of −76.99 to −38.69 kJ/mol, indicating physisorption of the drug on the phosphorene surface. The calculated bandgap energies of the individual and combined geometries of phosphorene and thioguanine were 0.97 eV, 2.81 eV and 0.91 eV, respectively. Owing to the physisorption of the drug molecule on the phosphorene surface, the bandgap energy of the material had a direct impact on optical conductivity, which was significantly altered. All parameters that determine the potential ability for drug delivery were calculated, such as the dipole moment, chemical hardness, chemical softness, chemical potential, and electrophilicity index. The higher dipole moment (1.74 D) of the phosphorene–thioguanine complex reflects its higher biodegradability, with no adverse physiological effects.