中国环境科学

作者：马俊超, 秦超, 王泽铭, 李泽楷, 高彦征

单位：1. 巢湖学院生物与环境工程学院, 环巢湖乡村振兴协同技术服务中心, 安徽 合肥 238000;2. 南京农业大学, 土壤有机污染控制与修复研究所, 江苏 南京 210095

关键词：卤代咔唑,人血清白蛋白,生物积累,分子动力学模拟,量子化学计算

基金：国家杰出青年科学基金资助项目(41925029);国家自然科学基金资助项目(42107221,221611320111,U22A20590);中国博士后科学基金面上项目(2023M741738)

To evaluate the potential human accumulation difference and mechanism of polyhalogenated carbazoles (PHCZs), this study chose human serum albumin (HSA) as a model protein and used spectroscopy and quantum chemical calculations to analyze the interaction effects between HSA and four typical PHCZs, i.e., 3-bromocarbazole (3BCZ), 2,7-dibromocarbazole (27BCZ), 3,6-dibromocarbazole (36BCZ), and 3,6-dichlorocarbazole (36CCZ). All four PHCZs could bind to site 2 of HSA, with the order of intermolecular binding strength as follows: 36BCZ (3.89×105L/mol) > 36CCZ (3.41×105L/mol) > 3BCZ (1.43×105L/mol) > 27BCZ (2.95×104L/mol). Due to the better stability of intermolecular binding and minimal damage to the HSA structure, different PHCZs may have a stronger potential for bioaccumulation in the human body. Quantum chemical calculations indicated that the size and distribution of the negative molecular surface electrostatic potential area of PHCZs played a decisive role in intermolecular binding. This study revealed the potential human accumulation difference and mechanism of common PHCZs, which is of great guiding significance for identifying the types of PHCZs that need to be monitored and controlled in the environment, as well as for the human health risk assessment of PHCZs.

来源：2024年第11期

《中国环境科学》期刊编辑部

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