肌红蛋白与血红蛋白阻断模型相关的烟雾气体吸入-计算分析

IF 0.3 Q4 MULTIDISCIPLINARY SCIENCES
L. Rotaru, R. Văruţ, Flavius Truicu, Alina Girniceanu, M. Forțofoiu, C. Constantin
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引用次数: 0

摘要

利用计算化学工具识别由火焰烟雾中的燃烧产物与血红蛋白阻断相比较的肌红蛋白模式。肌红蛋白的缺乏可能是烟雾中毒严重程度和后果的决定性因素,使患者无法尝试自行撤离,损害心肌功能,导致挤压综合征样效应,并增加大量烧伤伤亡事件受害者的多器官衰竭。本研究采用高斯程序套件进行量子化学计算,运用DFT/B3LYP/6-311G水平理论对分子几何结构进行优化,计算分子静电势,得到分子振动谱。这些计算应用于肌红蛋白和血红蛋白模型,从而研究它们与有毒火灾烟雾的基本成分的结合。比较结构描述符——前沿分子轨道,氰化氢的能量差、电偶极矩(μ)最高(2.9),这可以解释氰化氢与肌红蛋白和血红蛋白均有较强的反应性,其次是盐酸(1.03)和一氧化碳(0.122)。在吸入火焰烟雾引起的复杂中毒的框架内,肌红蛋白以一种与血红蛋白非常相似的方式被暂时阻塞。由此可见,在这些患者中发现的显著横纹肌溶解不仅是由于低氧血症,而且是由于肌红蛋白的主要缺乏,心肌损伤也是多因素的。虽然稍微讨论了一下,但盐酸的不同结构和几何描述符的计算显示盐酸的高值,表明与一氧化碳的结合亲和力相当。分子建模程序允许新的方法,并可以确定参数或他们的参考区域,影响管理的病人陶醉于火灾烟雾成分。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
MYOGLOBIN vs. HEMOGLOBIN BLOCKADE MODEL RELATED SMOKE GAS INHALATION - A COMPUTATIONAL ANALYSIS
To identify the pattern of myoglobin compared to hemoglobin blockade by the combustion products contained in the fire smoke using computational chemistry tools. The myoglobin unavailability can be a determining factor of the severity and consequences of smoke poisoning, generating the inability of patients to attempt evacuate themselves, compromising myocardial function, leading to crush syndrome-like effects and increasing of multi-organ failure to the victims of mass burn casualties event. In this study, it was used quantum chemical calculations performed with the Gaussian program suite using DFT/B3LYP/6-311G level of theory to optimize molecular geometries, calculate the molecular electrostatic potential, and obtain the vibrational spectrum. These calculations were applied to the myoglobin and hemoglobin model, thus studying their binding to the essential components of toxic fire smoke. Comparing the structural descriptors – frontier molecular orbitals, energy difference, electric dipole moment (μ), was obtained the highest values as belonging to hydrogen cyanide (2.9), which may explain its increased reactivity, meaning strong interaction with both myoglobin and hemoglobin, followed by hydrochloric acid (1.03) and carbon monoxide (0.122). Within the framework of complex intoxication generated by the inhalation of fire smoke, myoglobin is blocked in a temporal manner and according to a very similar pattern to hemoglobin. It follows that the significant rhabdomyolysis found in these patients is due not only to hypoxemia but also to the primary unavailability of myoglobin, and myocardial damage is also multifactorial. Although slightly discussed, the calculation of different structural and geometric descriptors for hydrochloric acid reveals for hydrochloric acid high values, suggesting binding affinities comparable to those of carbon monoxide. Molecular modeling programs allow for new approaches and can identify parameters or areas of their reference that influence the management of patients intoxicated with fire smoke components.
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来源期刊
Journal of Science and Arts
Journal of Science and Arts MULTIDISCIPLINARY SCIENCES-
自引率
25.00%
发文量
57
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