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

IF 2.8 3区物理与天体物理 Q3 CHEMISTRY, PHYSICAL

Radiation Physics and Chemistry Pub Date : 2025-09-01 DOI:10.1016/j.radphyschem.2025.113284

Duygu Sen Baykal , Ghada ALMisned , Ceyda Sibel Kilic , H.O. Tekin

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引用次数: 0

Abstract

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.

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利用蒙特卡罗模拟对模拟辐射化合物中沉积能量、内部碰撞机制和光子吸收特性的计算分析

本研究利用先进的蒙特卡罗模拟工具和辐射传输代码，对选定的拟辐射化合物（如博莱霉素、塔拉唑帕尼、Neocarzinostatin （NCS）、Chromophore （C-1027）和Calicheamicin (Cali)）的光子相互作用行为进行了全面的理论评价。利用PHITS代码在水基球形幻影模型中进行了模拟，以研究能量沉积、碰撞参数和粒子输运行为。利用Phy-X/PSD计算了互补光子衰减参数，包括质量衰减系数、半值层、原子截面和曝光累积因子。结果表明，化合物的物理相互作用谱存在明显差异，Calicheamicin表现出明显更高的光子衰减和能量沉积，可能是由于其结构中存在高z元素。这些发现是基于蒙特卡罗模拟的结果，旨在为光子照射下拟辐射材料的物理相互作用机制提供基础理解。没有做出生物学或治疗性的解释，结果旨在为未来的实验或跨学科研究提供信息。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Radiation Physics and Chemistry 化学-核科学技术

CiteScore

5.60

自引率

17.20%

发文量

574

审稿时长

12 weeks

期刊介绍： Radiation Physics and Chemistry is a multidisciplinary journal that provides a medium for publication of substantial and original papers, reviews, and short communications which focus on research and developments involving ionizing radiation in radiation physics, radiation chemistry and radiation processing. The journal aims to publish papers with significance to an international audience, containing substantial novelty and scientific impact. The Editors reserve the rights to reject, with or without external review, papers that do not meet these criteria. This could include papers that are very similar to previous publications, only with changed target substrates, employed materials, analyzed sites and experimental methods, report results without presenting new insights and/or hypothesis testing, or do not focus on the radiation effects.