Computational analysis of deposited energy, internal collision mechanisms, and photon absorption properties in radiomimetic compounds using Monte Carlo simulations

This study presents a comprehensive theoretical evaluation of the photon interaction behavior of selected radiomimetic compounds such as Bleomycin, Talazoparib, Neocarzinostatin (NCS), Chromophore (C-1027), and Calicheamicin (Cali) using advanced Monte Carlo-based simulation tools and radiation transport codes. The simulations were conducted using PHITS code in a water-based spherical phantom model to investigate energy deposition, collision parameters, and particle transport behavior. Complementary photon attenuation parameters, including mass attenuation coefficients, half-value layers, atomic cross-sections, and exposure buildup factors, were also calculated using Phy-X/PSD. The results show distinct differences in the physical interaction profiles of the compounds, with Calicheamicin demonstrating notably higher photon attenuation and energy deposition, likely due to the presence of high-Z elements in its structure. These findings are based on Monte Carlo-based simulation results and are intended to provide a foundational understanding of the physical interaction mechanisms of radiomimetic materials under photon irradiation. No biological or therapeutic interpretations are made, and the results are intended to inform future experimental or interdisciplinary research.