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Molecular Modelling of Optical Biosensor Phosphorene-Thioguanine for Optimal Drug Delivery in Leukemia Treatment
Shabeer Ahmad Mian1, Shafqat Ullah Khan1, Akbar Hussain1
1Department of Physics, University of Peshawar, Peshawar 25120, Pakistan.
Abstract:
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.
Insights
Researchers simulated thioguanine adsorption on phosphorene, finding physisorption enhances drug delivery potential. This computational study suggests phosphorene as a promising carrier for improving thioguanine
Area of Science:
- Computational Chemistry
- Materials Science
- Nanotechnology
Background:
- Thioguanine is an anti-cancer drug for leukemia.
- Its clinical use is limited by poor solubility and biocompatibility.
Purpose of the Study:
- To computationally investigate phosphorene as a potential carrier for thioguanine.
- To address thioguanine's limitations using density functional theory (DFT).
Main Methods:
- Density functional theory (DFT) simulations were employed.
- Adsorption configurations and energies of thioguanine on phosphorene were calculated.
- Electronic and chemical properties of the phosphorene-thioguanine complex were analyzed.
Main Results:
- Three stable physisorption configurations were identified with adsorption energies between -76.99 and -38.69 kJ/mol.
- The bandgap energy changed from 0.97 eV (phosphorene) to 0.91 eV (complex), impacting optical conductivity.
- The phosphorene-thioguanine complex exhibited a higher dipole moment (1.74 D), suggesting improved biodegradability.
Conclusions:
- Phosphorene is a promising substrate for enhancing thioguanine's drug delivery capabilities.
- The calculated properties indicate potential for improved biodegradability and reduced adverse effects.
- DFT simulations offer valuable insights into designing novel drug delivery systems.
