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Removal of As(III) from Biological Fluids: Mono- versus Dithiolic Ligands.
Chemical Research in Toxicology ( IF 3.7 ) Pub Date : 2020-03-24 , DOI: 10.1021/acs.chemrestox.9b00506 Donatella Chillè 1 , Giuseppe Cassone 2 , Fausta Giacobello 3 , Ottavia Giuffrè 1 , Viviana Mollica Nardo 3 , Rosina C Ponterio 2 , Franz Saija 2 , Jiri Sponer 4 , Sebastiano Trusso 2 , Claudia Foti 1
Chemical Research in Toxicology ( IF 3.7 ) Pub Date : 2020-03-24 , DOI: 10.1021/acs.chemrestox.9b00506 Donatella Chillè 1 , Giuseppe Cassone 2 , Fausta Giacobello 3 , Ottavia Giuffrè 1 , Viviana Mollica Nardo 3 , Rosina C Ponterio 2 , Franz Saija 2 , Jiri Sponer 4 , Sebastiano Trusso 2 , Claudia Foti 1
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Arsenic is one of the inorganic pollutants typically found in natural waters, and its toxic effects on the human body are currently of great concern. For this reason, the search for detoxifying agents that can be used in a so-called "chelation therapy" is of primary importance. However, to the aim of finding the thermodynamic behavior of efficient chelating agents, extensive speciation studies, capable of reproducing physiological conditions in terms of pH, temperature, and ionic strength, are in order. Here, we report on the acid-base properties of meso-2,3-dimercaptosuccinic acid (DMSA) at different temperatures (i.e., T = 288.15, 298.15, 310.15, and 318.15 K). In particular, its capability to interact with As(III) has been investigated by experimentally evaluating some crucial thermodynamic parameters (ΔH and TΔS), stability constants, and its speciation model. Additionally, in order to gather information on the microscopic coordination modalities of As(III) with the functional groups of DMSA and, at the same time, to better interpret the experimental results, a series of state-of-the-art ab initio molecular dynamics simulations have been performed. For the sake of completeness, the sequestering capabilities of DMSA-a simple dithiol ligand-toward As(III) are directly compared with those recently emerged from similar analyses reported on monothiol ligands.
中文翻译：
从生物液体中去除As（III）：一硫代对二硫代配体。
砷是通常在天然水域中发现的无机污染物之一，目前，它对人体的毒性作用倍受关注。因此，寻找可用于所谓的“螯合疗法”的排毒剂至关重要。然而，为了发现有效螯合剂的热力学行为，需要进行广泛的物种形成研究，其能够在pH，温度和离子强度方面再现生理条件。在这里，我们报道了在不同温度（即T = 288.15、298.15、310.15和318.15 K）下meso-2,3-二巯基琥珀酸（DMSA）的酸碱性质。特别是，通过实验评估一些关键的热力学参数（ΔH和TΔS），稳定性常数，及其物种模型。此外，为了收集有关As（III）与DMSA官能团的微观配位方式的信息，同时为了更好地解释实验结果，一系列最先进的从头算分子动力学仿真已经执行。为了完整起见，将DMSA（一种简单的二硫醇配体）对As（III）的螯合能力与最近从单硫醇配体报道的类似分析中得出的螯合能力进行了直接比较。
更新日期：2020-04-23
中文翻译：
从生物液体中去除As（III）：一硫代对二硫代配体。
砷是通常在天然水域中发现的无机污染物之一，目前，它对人体的毒性作用倍受关注。因此，寻找可用于所谓的“螯合疗法”的排毒剂至关重要。然而，为了发现有效螯合剂的热力学行为，需要进行广泛的物种形成研究，其能够在pH，温度和离子强度方面再现生理条件。在这里，我们报道了在不同温度（即T = 288.15、298.15、310.15和318.15 K）下meso-2,3-二巯基琥珀酸（DMSA）的酸碱性质。特别是，通过实验评估一些关键的热力学参数（ΔH和TΔS），稳定性常数，及其物种模型。此外，为了收集有关As（III）与DMSA官能团的微观配位方式的信息，同时为了更好地解释实验结果，一系列最先进的从头算分子动力学仿真已经执行。为了完整起见，将DMSA（一种简单的二硫醇配体）对As（III）的螯合能力与最近从单硫醇配体报道的类似分析中得出的螯合能力进行了直接比较。
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