Theoretical investigation on the therapeutic applications of C2B and C2O as targeted drug delivery systems for hydroxyurea and 6-thioguanine in cancer treatment

Abstract

This study employs density functional theory (DFT) calculations to examine the potential of C2B and C2O substrates as drug carrier frameworks for 6-thioguanine (6-TG) and hydroxyurea (HU) drugs, respectively. Utilizing the QuantumATK program, geometric, electronic, global reactivity, adsorption energy and optical properties of the interactions between C2B and C2O substrates and 6-TG and HU medications are estimated via DFT calculations. Consequently, the configuration and energies of adsorption, as well as other aspects of the interactions of 6-TG and HU with C2B and C2O substrates, are also computed, analyzed and discussed. According to the results, such as their electronic energy gaps, the structures with or without anticancer drugs exhibit semiconductor behavior. The interaction of the 6-TG and HU molecules with C2B and C2O causes a slight decrease or increase in the energy gap, except for the compound 6-TG/C2O, which behaves like a semi-metallic material with an energy gap of 0.679 eV. The adsorption energy of the 6-TG/C2B complex structure is notably greater than that of the other complex structures, with a value of −1.744 eV. In the field of drug delivery and biomedical research, the recovery time value suggest that C2B is more suitable as a carrier for the 6-TG medication compared to alternative structures.