Simulation of physical docking of doxorubicin and 18F-FDG with carcinogenic progesterone in breast cells

: In this study, it was used Gaussian 16, which relies on density function theory (DFT), to look at a system that includes Doxorubicin, 18F-FDG medical dye and breast cancer etiology. The computations looked at various electronic characteristics, including the energies of HOMO and LUMO, the energy gap (Eg), and other electronic properties like ionization energy, electron affinity, chemical hardness, and electrophilic index. They also included detailed thermodynamic properties (ΔG, ΔH and ΔS) and energetic properties, such as binding energy, deformation energy, and interaction energy. The results show that when the 18F-FDG dye docks with Doxorubicin in cancer cells examination, it led to enhances Gibbs free energy ( 0.649 eV) and lowers interaction energy (-13.3204 eV), while keeping the molecules in stable, which supports the idea of developing a targeted treatment that is both effective and safe at the molecular level. The results show that doxorubicin works well with heat treatment when docking with 18F-FDG for breast cancer etiology, as it has stable free energy (0.732 eV), moderate heat changes, and a good heat spread, which means it’s a suitable option for therapy.