تحسين العلاج الاشعاعي نظريا بواسطة جزيئات النانو كعامل حساس للإشعاع

Improvement of radiotherapy theoretically by nano – molecules as radiosensitive agent

abstract

This research includes a theoretical study to enhance radiotherapy using nanoparticles as a radiation-sensitive agent. Different structures of the Alpha-D-glucose molecule (α‐D‐glucose–C6H12O6) were used after its adsorption on the silver nanoparticles surfaces C6H12O6Ag3 and C12H24O12Ag. The properties of these configurations were evaluated using density functional theory (DFT) with a hybrid B3LYP function (Becke, three-parameters, Lee-Yang-Parr) and with 6‐311+G* as a basis set for C, O, and H atoms. However, for silver (Ag) atoms the basis was LANL2DZ used.
The electronic properties and structure were studied by performing geometric optimization and obtaining the best configurations for the Alpha-D-glucose structures with silver nanoparticle’s by obtaining the stability energies for C6H12O6Ag3, C12H24O12Ag, and C6H12O6. Their values are – 687.140, – 1520.447, – 1124.712 respectively in Hatree units. The optimized structures were obtained by calculating the lengths of the bonds, bond angles and dihedral angles were also calculated, the electronic properties were studied, including the electronic energies, the distribution of electronic charges, and the energy gap for each compound, Vibrational modes were calculated for each compound.
On the other hand, FTIR spectra were analyzed and studied, where it was found that there is agreement between the theoretical and practical studies after studying the properties with stability of these molecules. They were used with high-energy photons resulting from linear accelerators or from radioactive sources.
The purpose of using these molecules is to increase the absorbed dose of radiation within infected cells in human organs (lungs). The goal of this reaction is to increase the cross-sectional area of interaction within the tumor by alpha–D glucose with silver nanoparticles in order to increase the absorbed dose within the tumor without damaging the healthy cells surrounding the tumor.
XIII
These molecules interacted with high energies of X-ray Radiation with a range of 2-15 MeV, the sensitivity to radiation (SER) is theoretically C6H12O6Ag3 compound E=2Mev, E=4Mev, E=6MeV equal13.86 while E=8 MeV,E=10 MeV equal14.75 ,E=12 Mev equal 13.95, ,E=14 Mev equal 14.84. At the maximum energy value of 15 MeV, equal 15.64 while C12H24O12Ag. E=2MeV equal 13.7, E=4MeV, E=6MeV, E=8MeV and E=10MeV equal 12.9, E=12MeV equal 12.5, E=14MeV equal 12.8. At the maximum energy value of 15 MeV, equal 12.9
These values of radiation sensitivity resulted in a reduction of the number of radiotherapy sessions by approximately half the duration of treatment time.